1-[(2-chlorophenyl)methyl]-7-methoxy-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 496871
• Molecular Formular: C27H24ClN5O2
• Molecular Mass: 485.96476
• Monoisotopic Mass: 485.16185271
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCc1nn(nc1)c1ccccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C27H24ClN5O2/c1-35-24-12-11-19-13-21(15-29-16-22-17-30-33(31-22)23-8-3-2-4-9-23)27(34)32(26(19)14-24)18-20-7-5-6-10-25(20)28/h2-14,17,29H,15-16,18H2,1H3
• InChIKey: VIJGUPXDEIXCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-7-methoxy-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-7-methoxy-3-({[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)quinolin-2-one
• Synonyms: 1-(2-chlorobenzyl)-7-methoxy-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8868303
• LogD (pH = 7.4): 4.0441937
• Log P: 4.1257
• Molar Refractivity: 148.5396 cm^3
• Polarizability: 52.951466 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.35
• LOG S: -4.75
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7