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

• ChemBase编号: 785882
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.70802
• LogD (pH = 7.4): 2.262198
• Log P: 3.947224
• 摩尔折射率: 97.5466 cm^3
• 极化性: 36.366795 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: -4.88
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5