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

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摘 要: 3-cyclohexyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-,oxolan-2-yl]methyl]urea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=O)NC4CCCCC4,Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C[C@H]3CCCO3)C(=O)NC4CCCCC4,InChI: I
[Synonyms]

[Structure]
 3-cyclohexyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-,o

[ Properties Computed from Structure]
Molecular Weight413.50994 [g/mol]
Molecular FormulaC23H31N3O4
XLogP2.4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass413.231456
MonoIsotopic Mass413.231456
Topological Polar Surface Area79.9
Heavy Atom Count30
Formal Charge0
Complexity646
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-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-
oxolan-2-yl]methyl]urea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=O)NC4CCCCC4
Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C[C@H]3CCCO3)C(=O)NC4CCCCC4
InChI: InChI=1/C23H31N3O4/c1-29-19-10-9-16-12-17(22(27)25-21(16)13-19)14-26(15-
20-8-5-11-30-20)23(28)24-18-6-3-2-4-7-18/h9-10,12-13,18,20H,2-8,11,
14-15H2,1H3,(H,24,28)(H,25,27)/t20-/m1/s1/f/h24-25H

 
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