N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 394306
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC(c1cc(O)ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(CNC(=O)c1cc(C)nc2c1cc(C)cc2)O
• InChI: InChI=1S/C20H20N2O3/c1-12-6-7-18-16(8-12)17(9-13(2)22-18)20(25)21-11-19(24)14-4-3-5-15(23)10-14/h3-10,19,23-24H,11H2,1-2H3,(H,21,25)
• InChIKey: QRZNHHCNMRQRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.361626
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6349149
• LogD (pH = 7.4): 2.63582
• Log P: 2.6405811
• 摩尔折射率: 96.1431 cm^3
• 极化性: 37.80493 Å^3
• 极化表面积: 82.45 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: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.05
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4