1-[(2-methoxypyridin-3-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 768626
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N2O2/c1-12-10-16(20)14-7-3-4-8-15(14)19(12)11-13-6-5-9-18-17(13)21-2/h3-10H,11H2,1-2H3
• InChIKey: SVGWDAOTRXRGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxypyridin-3-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-[(2-methoxypyridin-3-yl)methyl]-2-methylquinolin-4-one
• Synonyms: 1-[(2-methoxypyridin-3-yl)methyl]-2-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.05624
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9306972
• LogD (pH = 7.4): 2.9315116
• Log P: 2.9315221
• Molar Refractivity: 84.305 cm^3
• Polarizability: 30.967175 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.46
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3