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

• ChemBase编号: 690467
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• Acid pKa: 14.02572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36854166
• LogD (pH = 7.4): 1.8953009
• Log P: 2.134668
• 摩尔折射率: 95.4143 cm^3
• 极化性: 35.304256 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.39
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4