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3-cyclohexyl-1-[(6,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S

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摘 要: 3-cyclohexyl-1-[(6,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl],urea,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=O)NC4CCCCC4)C,Isomeric SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(C[C@@H]3CCCO3)C(=O)NC4CCCCC4)C
[Synonyms]

[Structure]
 3-cyclohexyl-1-[(6,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S

[ Properties Computed from Structure]
Molecular Weight411.53712 [g/mol]
Molecular FormulaC24H33N3O3
XLogP3.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass411.252192
MonoIsotopic Mass411.252192
Topological Polar Surface Area70.7
Heavy Atom Count30
Formal Charge0
Complexity658
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: 3-cyclohexyl-1-[(6,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]
urea
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=O)NC4CCCCC4)C
Isomeric SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(C[C@@H]3CCCO3)C(=O)NC4CCCCC4)C
InChI: InChI=1/C24H33N3O3/c1-16-11-18-13-19(23(28)26-22(18)12-17(16)2)14-27(15-
21-9-6-10-30-21)24(29)25-20-7-4-3-5-8-20/h11-13,20-21H,3-10,14-15H2,
1-2H3,(H,25,29)(H,26,28)/t21-/m0/s1/f/h25-26H

 
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