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ZINC00879947,ASN 03367103, 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-q

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摘 要:ZINC00879947,ASN 03367103, 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-,(phenylmethyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NCC3=CC=CC=C3,InChI: InChI=1/C21H23N3O3S/c1-27-18-7-8-19-16(12-18)11-17(20(
[Synonyms]
ZINC00879947
ASN 03367103

[Structure]
ZINC00879947,ASN 03367103, 1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-q

[ Properties Computed from Structure]
Molecular Weight397.49062 [g/mol]
Molecular FormulaC21H23N3O3S
XLogP1.5
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass397.146012
MonoIsotopic Mass397.146012
Topological Polar Surface Area73.8
Heavy Atom Count28
Formal Charge0
Complexity577
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-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-
(phenylmethyl)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NCC3=CC=CC=C3
InChI: InChI=1/C21H23N3O3S/c1-27-18-7-8-19-16(12-18)11-17(20(26)23-19)14-24(9-
10-25)21(28)22-13-15-5-3-2-4-6-15/h2-8,11-12,25H,9-10,13-14H2,1H3,(H,22,
28)(H,23,26)/f/h22-23H

 
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