1-[(2-chlorophenyl)methyl]-7-fluoro-3-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 682521
• Molecular Formular: C22H20ClFN4O
• Molecular Mass: 410.8718032
• Monoisotopic Mass: 410.13096718
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCn1cncc1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCCn1cncc1
• InChI: InChI=1S/C22H20ClFN4O/c23-20-4-2-1-3-17(20)14-28-21-12-19(24)6-5-16(21)11-18(22(28)29)13-25-7-9-27-10-8-26-15-27/h1-6,8,10-12,15,25H,7,9,13-14H2
• InChIKey: ISPMLJFKURQDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14768791
• LogD (pH = 7.4): 2.1390736
• Log P: 3.279833
• Molar Refractivity: 112.5333 cm^3
• Polarizability: 42.493027 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.22
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 7