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

• ChemBase ID: 759871
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(CCCC)C
• Canonical SMILES: CCCCN(Cc1cc2ccc(cc2[nH]c1=O)C)C
• InChI: InChI=1S/C16H22N2O/c1-4-5-8-18(3)11-14-10-13-7-6-12(2)9-15(13)17-16(14)19/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,17,19)
• InChIKey: UAAWULBHXDHQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.016722042
• LogD (pH = 7.4): 1.568558
• Log P: 3.2579887
• Molar Refractivity: 82.0526 cm^3
• Polarizability: 30.509327 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: 3.52
• LOG S: -4.09
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 5