3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 686441
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1cc2cc(C)ccc2[nH]c1=O)CC(=C)C
• InChI: InChI=1S/C17H22N2O/c1-5-19(10-12(2)3)11-15-9-14-8-13(4)6-7-16(14)18-17(15)20/h6-9H,2,5,10-11H2,1,3-4H3,(H,18,20)
• InChIKey: XXDSUKSBPJSBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24016304
• LogD (pH = 7.4): 1.9455124
• Log P: 3.2655087
• 摩尔折射率: 86.3723 cm^3
• 极化性: 32.11913 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.61
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5