N-(2-hydroxy-2-phenylethyl)-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 681542
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H20N2O2/c1-13-8-9-18-16(10-13)11-17(14(2)22-18)20(24)21-12-19(23)15-6-4-3-5-7-15/h3-11,19,23H,12H2,1-2H3,(H,21,24)
• InChIKey: ILUOXAOIDXRNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2,6-dimethylquinoline-3-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.928446
• LogD (pH = 7.4): 2.9439452
• Log P: 2.9441466
• 摩尔折射率: 94.1622 cm^3
• 极化性: 37.222977 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 3.16
• LOG S: -4.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4