2-{[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase ID: 690467
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-11-7-12(2)16-14(8-11)9-15(17(22)19-16)10-21(6)13(3)18(23)20(4)5/h7-9,13H,10H2,1-6H3,(H,19,22)
• InChIKey: XJEFUOMCCSNSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-{[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• Synonyms: N~2~-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36854166
• LogD (pH = 7.4): 1.8953009
• Log P: 2.134668
• Molar Refractivity: 95.4143 cm^3
• Polarizability: 35.304256 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.39
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4