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ZINC00880076 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[

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摘 要:ZINC00880076 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[[(2S)-oxolan-2-,yl]methyl]thiourea,Canonical SMILES: CNC(=S)N(CC1CCCO1)CC2=CC3=C(C=CC(=C3)OC)NC2=O,Isomeric SMILES: CNC(=S)N(C[C@@H]1CCCO1)CC2=CC3=C(C=CC(=C3)OC)NC2=O,InChI: InChI=
[Synonyms]
ZINC00880076
[Structure]
ZINC00880076 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[

[ Properties Computed from Structure]
Molecular Weight361.45852 [g/mol]
Molecular FormulaC18H23N3O3S
XLogP0.9
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass361.146012
MonoIsotopic Mass361.146012
Topological Polar Surface Area62.8
Heavy Atom Count25
Formal Charge0
Complexity540
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-methyl-1-[[(2S)-oxolan-2-
yl]methyl]thiourea
Canonical SMILES: CNC(=S)N(CC1CCCO1)CC2=CC3=C(C=CC(=C3)OC)NC2=O
Isomeric SMILES: CNC(=S)N(C[C@@H]1CCCO1)CC2=CC3=C(C=CC(=C3)OC)NC2=O
InChI: InChI=1/C18H23N3O3S/c1-19-18(25)21(11-15-4-3-7-24-15)10-13-8-12-9-14(23-
2)5-6-16(12)20-17(13)22/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,25)(H,20,
22)/t15-/m0/s1/f/h19-20H

 
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