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N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-4-oxo-3-(phenylmethyl)-1,,3-

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摘 要: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-4-oxo-3-(phenylmethyl)-1,,3-thiazolidin-2-yl]benzamide,Canonical SMILES: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(C=C2)C3N(C(=O)CS3)CC4=CC=CC=C4)OC,Isomeric SMILES: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(C=C2)[C@@H]3N(C(=O)C
[Synonyms]

[Structure]
 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-4-oxo-3-(phenylmethyl)-1,,3-

[ Properties Computed from Structure]
Molecular Weight476.58722 [g/mol]
Molecular FormulaC27H28N2O4S
XLogP4.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count2
Exact Mass476.176978
MonoIsotopic Mass476.176978
Topological Polar Surface Area67.9
Heavy Atom Count34
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-4-oxo-3-(phenylmethyl)-1,
3-thiazolidin-2-yl]benzamide
Canonical SMILES: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(C=C2)C3N(C(=O)CS3)CC4=CC=CC=C4)OC
Isomeric SMILES: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(C=C2)[C@@H]3N(C(=O)CS3)CC4=CC=CC=C4)OC
InChI: InChI=1/C27H28N2O4S/c1-32-23-13-8-19(16-24(23)33-2)14-15-28-26(31)21-9-
11-22(12-10-21)27-29(25(30)18-34-27)17-20-6-4-3-5-7-20/h3-13,16,27H,
14-15,17-18H2,1-2H3,(H,28,31)/t27-/m1/s1/f/h28H

 
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