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Oprea1_304330,ZINC00928252,ASN 04371030,N-Benzyl-2-(6,7-dimethoxy-3-me

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摘 要:Oprea1_304330,ZINC00928252,ASN 04371030,N-Benzyl-2-(6,7-dimethoxy-3-methyl-quinolin-2-ylsulfanyl)-acetamide, 2-(6,,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-N-(phenylmethyl)acetamide,Canonical SMILES: CC1=C(N=C2C=C(C(=CC2=C1)OC)OC)SCC(=O)NCC3=CC=CC=
[Synonyms]
Oprea1_304330
ZINC00928252
ASN 04371030
N-Benzyl-2-(6,7-dimethoxy-3-methyl-quinolin-2-ylsulfanyl)-acetamide

[Structure]
Oprea1_304330,ZINC00928252,ASN 04371030,N-Benzyl-2-(6,7-dimethoxy-3-me

[ Properties Computed from Structure]
Molecular Weight382.47598 [g/mol]
Molecular FormulaC21H22N2O3S
XLogP3.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass382.135113
MonoIsotopic Mass382.135113
Topological Polar Surface Area60.5
Heavy Atom Count27
Formal Charge0
Complexity472
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-(6,
7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-N-(phenylmethyl)acetamide
Canonical SMILES: CC1=C(N=C2C=C(C(=CC2=C1)OC)OC)SCC(=O)NCC3=CC=CC=C3
InChI: InChI=1/C21H22N2O3S/c1-14-9-16-10-18(25-2)19(26-3)11-17(16)23-21(14)27-
13-20(24)22-12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,22,24)/f/h22H

 
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