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1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl],me

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摘 要: 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl],methyl]-3-[(1S)-1-phenylethyl]thiourea,Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O,Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC(=S)N(C[C@@H]2CCCO2)CC3=CC
[Synonyms]

[Structure]
 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl],me

[ Properties Computed from Structure]
Molecular Weight451.58106 [g/mol]
Molecular FormulaC25H29N3O3S
XLogP3.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass451.192963
MonoIsotopic Mass451.192963
Topological Polar Surface Area62.8
Heavy Atom Count32
Formal Charge0
Complexity694
Isotope Atom Count0
Defined Atom StereoCenter Count2
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]-1-[[(2S)-oxolan-2-yl]
methyl]-3-[(1S)-1-phenylethyl]thiourea
Canonical SMILES: CC(C1=CC=CC=C1)NC(=S)N(CC2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC(=S)N(C[C@@H]2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
InChI: InChI=1/C25H29N3O3S/c1-17(18-7-4-3-5-8-18)26-25(32)28(16-22-9-6-12-31-
22)15-20-13-19-14-21(30-2)10-11-23(19)27-24(20)29/h3-5,7-8,10-11,13-14,
17,22H,6,9,12,15-16H2,1-2H3,(H,26,32)(H,27,29)/t17-,22-/m0/s1/f/h26-27H

 
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