6-methyl-3-{[methyl(2-phenylethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 785882
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C20H22N2O/c1-15-8-9-19-17(12-15)13-18(20(23)21-19)14-22(2)11-10-16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,23)
• InChIKey: OLIJWEHLSYQROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{[methyl(2-phenylethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-3-{[methyl(2-phenylethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-methyl-3-{[methyl(2-phenylethyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70802
• LogD (pH = 7.4): 2.262198
• Log P: 3.947224
• Molar Refractivity: 97.5466 cm^3
• Polarizability: 36.366795 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -4.88
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 5