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以后职位: 2分快3 » 质料 » 化学物质数据库 » MLS001223151,STK265595,ZINC04512398,BAS 13109882,SMR000613518,3-(3,4-D

MLS001223151,STK265595,ZINC04512398,BAS 13109882,SMR000613518,3-(3,4-D

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摘 要:MLS001223151,STK265595,ZINC04512398,BAS 13109882,SMR000613518,3-(3,4-Dimethyl-benzenesulfonyl)-propionic acid (5-methyl-isoxazol-3-ylcarbamoyl)-methyl ester, [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl],3-(3,4-dimethylphenyl)sulfonylpropanoate,Ca
[Synonyms]
MLS001223151
STK265595
ZINC04512398
BAS 13109882
SMR000613518
3-(3,4-Dimethyl-benzenesulfonyl)-propionic acid (5-methyl-isoxazol-3-ylcarbamoyl)-methyl ester

[Structure]
MLS001223151,STK265595,ZINC04512398,BAS 13109882,SMR000613518,3-(3,4-D

[ Properties Computed from Structure]
Molecular Weight380.4155 [g/mol]
Molecular FormulaC17H20N2O6S
XLogP2.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count3
Exact Mass380.104207
MonoIsotopic Mass380.104207
Topological Polar Surface Area116
Heavy Atom Count26
Formal Charge0
Complexity603
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]
3-(3,4-dimethylphenyl)sulfonylpropanoate
Canonical SMILES: CC1=C(C=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)NC2=NOC(=C2)C)C
InChI: InChI=1/C17H20N2O6S/c1-11-4-5-14(8-12(11)2)26(22,
23)7-6-17(21)24-10-16(20)18-15-9-13(3)25-19-15/h4-5,8-9H,6-7,10H2,1-3H3,
(H,18,19,20)/f/h18H

 
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