3-{[benzyl(methyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 558489
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C19H20N2O2/c1-21(12-14-6-4-3-5-7-14)13-16-10-15-8-9-17(23-2)11-18(15)20-19(16)22/h3-11H,12-13H2,1-2H3,(H,20,22)
• InChIKey: HMVBRPFCEJMCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[benzyl(methyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[benzyl(methyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[benzyl(methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2005275
• LogD (pH = 7.4): 1.9661044
• Log P: 2.9874701
• Molar Refractivity: 94.2136 cm^3
• Polarizability: 35.323692 Å^3
• Polar Surface Area: 41.57 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: 3.77
• LOG S: -4.67
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5