N-[(1S)-2-hydroxy-1-phenylethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 328263
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H20N2O2/c1-13-7-6-10-16-17(11-14(2)21-19(13)16)20(24)22-18(12-23)15-8-4-3-5-9-15/h3-11,18,23H,12H2,1-2H3,(H,22,24)/t18-/m1/s1
• InChIKey: ZNAHSXGBDKSTLX-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-phenylethyl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.829488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.940056
• LogD (pH = 7.4): 2.944095
• Log P: 2.9441466
• 摩尔折射率: 94.1622 cm^3
• 极化性: 37.227695 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: 3.57
• LOG S: -4.59
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4