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ZINC00879717 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxo

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摘 要:ZINC00879717 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl],methyl]-3-phenylthiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NC4=CC=CC=C4,Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C[C@H]3CCCO3)C(=S)NC4
[Synonyms]
ZINC00879717
[Structure]
ZINC00879717 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxo

[ Properties Computed from Structure]
Molecular Weight423.5279 [g/mol]
Molecular FormulaC23H25N3O3S
XLogP2.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass423.161662
MonoIsotopic Mass423.161662
Topological Polar Surface Area62.8
Heavy Atom Count30
Formal Charge0
Complexity650
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]
methyl]-3-phenylthiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NC4=CC=CC=C4
Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C[C@H]3CCCO3)C(=S)NC4=CC=CC=C4
InChI: InChI=1/C23H25N3O3S/c1-28-19-10-9-16-12-17(22(27)25-21(16)13-19)14-26
(15-20-8-5-11-29-20)23(30)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,
8,11,14-15H2,1H3,(H,24,30)(H,25,27)/t20-/m1/s1/f/h24-25H

 
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