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

• ChemBase ID: 331987
• Molecular Formular: C23H23FN4O
• Molecular Mass: 390.4533232
• Monoisotopic Mass: 390.1855896
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCn1cncc1)CCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNCCn1cncc1
• InChI: InChI=1S/C23H23FN4O/c24-21-7-6-19-14-20(16-25-9-12-27-13-10-26-17-27)23(29)28(22(19)15-21)11-8-18-4-2-1-3-5-18/h1-7,10,13-15,17,25H,8-9,11-12,16H2
• InChIKey: ZXWFQRMGGXORSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16805284
• LogD (pH = 7.4): 1.8232425
• Log P: 2.9644494
• Molar Refractivity: 112.4835 cm^3
• Polarizability: 42.454605 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.7
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 8