7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 666285
• Molecular Formular: C23H24FN5O
• Molecular Mass: 405.4679632
• Monoisotopic Mass: 405.19648863
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCc1nnc([nH]1)C)CCc1ccccc1
• Canonical SMILES: Cc1nnc([nH]1)CCNCc1cc2ccc(cc2n(c1=O)CCc1ccccc1)F
• InChI: InChI=1S/C23H24FN5O/c1-16-26-22(28-27-16)9-11-25-15-19-13-18-7-8-20(24)14-21(18)29(23(19)30)12-10-17-5-3-2-4-6-17/h2-8,13-14,25H,9-12,15H2,1H3,(H,26,27,28)
• InChIKey: YQGRTEGTXVVQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)quinolin-2-one
• Synonyms: 7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Log P: 2.136318
• Molar Refractivity: 116.7937 cm^3
• Polarizability: 43.345898 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.5035515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80984735
• LogD (pH = 7.4): 0.7715118

供应商提供(Chembridge)

• Log P: 1.89
• LOG S: -5.58
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2