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ZINC00931488 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,,3-bis[

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摘 要:ZINC00931488 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NCC4CCCO4)C,Isomeric SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(C[C@@H]3CCCO3)C(=S)NC[C
[Synonyms]
ZINC00931488
[Structure]
ZINC00931488 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,,3-bis[

[ Properties Computed from Structure]
Molecular Weight429.57554 [g/mol]
Molecular FormulaC23H31N3O3S
XLogP2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass429.208613
MonoIsotopic Mass429.208613
Topological Polar Surface Area62.8
Heavy Atom Count30
Formal Charge0
Complexity670
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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,
3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NCC4CCCO4)C
Isomeric SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(C[C@@H]3CCCO3)C(=S)NC[C@@H]4CCCO4)C
InChI: InChI=1/C23H31N3O3S/c1-15-9-16(2)21-17(10-15)11-18(22(27)25-21)13-26(14-
20-6-4-8-29-20)23(30)24-12-19-5-3-7-28-19/h9-11,19-20H,3-8,12-14H2,
1-2H3,(H,24,30)(H,25,27)/t19-,20-/m0/s1/f/h24-25H

 
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