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Oprea1_796317,ASN 04370469, 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methy

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摘 要:Oprea1_796317,ASN 04370469, 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[(2-,methoxyphenyl)methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3OC)C(=S)NC4=CC=CC=C4OC,InChI: InChI=1/C27H27N3O4S/c1-32-21-
[Synonyms]
Oprea1_796317
ASN 04370469

[Structure]
Oprea1_796317,ASN 04370469, 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methy

[ Properties Computed from Structure]
Molecular Weight489.58598 [g/mol]
Molecular FormulaC27H27N3O4S
XLogP3.6
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count4
Exact Mass489.172227
MonoIsotopic Mass489.172227
Topological Polar Surface Area72.1
Heavy Atom Count35
Formal Charge0
Complexity763
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: 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[(2-
methoxyphenyl)methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3OC)C(=S)NC4=CC=CC=C4OC
InChI: InChI=1/C27H27N3O4S/c1-32-21-13-12-18-14-20(26(31)28-23(18)15-21)17-30
(16-19-8-4-6-10-24(19)33-2)27(35)29-22-9-5-7-11-25(22)34-3/h4-15H,
16-17H2,1-3H3,(H,28,31)(H,29,35)/f/h28-29H

 
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