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

• ChemBase ID: 786186
• Molecular Formular: C18H18FN3O
• Molecular Mass: 311.3534232
• Monoisotopic Mass: 311.14339043
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)F)CCc1ccccn1
• InChI: InChI=1S/C18H18FN3O/c1-22(9-7-16-4-2-3-8-20-16)12-14-10-13-5-6-15(19)11-17(13)21-18(14)23/h2-6,8,10-11H,7,9,12H2,1H3,(H,21,23)
• InChIKey: QKHVFDJCEXXRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.606584
• LogD (pH = 7.4): 1.1204692
• Log P: 2.3886554
• Molar Refractivity: 89.9871 cm^3
• Polarizability: 33.312267 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -2.32
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5