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1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[

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摘 要: 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[,(2R)-oxolan-2-yl]methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)C(=S)NC4=CC=CC=C4OC,Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C[C@H]3CCCO3)C(=S)NC
[Synonyms]

[Structure]
 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[

[ Properties Computed from Structure]
Molecular Weight453.55388 [g/mol]
Molecular FormulaC24H27N3O4S
XLogP2.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass453.172227
MonoIsotopic Mass453.172227
Topological Polar Surface Area72.1
Heavy Atom Count32
Formal Charge0
Complexity703
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: 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[
(2R)-oxolan-2-yl]methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)C(=S)NC4=CC=CC=C4OC
Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C[C@H]3CCCO3)C(=S)NC4=CC=CC=C4OC
InChI: InChI=1/C24H27N3O4S/c1-29-18-9-10-20-16(13-18)12-17(23(28)25-20)14-27
(15-19-6-5-11-31-19)24(32)26-21-7-3-4-8-22(21)30-2/h3-4,7-10,12-13,19H,
5-6,11,14-15H2,1-2H3,(H,25,28)(H,26,32)/t19-/m1/s1/f/h25-26H

 
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