N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 453127
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCC(c1c(F)cccc1)O
• Canonical SMILES: Cc1cc(C(=O)NCC(c2ccccc2F)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19FN2O2/c1-12-6-5-8-14-16(10-13(2)23-19(12)14)20(25)22-11-18(24)15-7-3-4-9-17(15)21/h3-10,18,24H,11H2,1-2H3,(H,22,25)
• InChIKey: YCPRNOXVBOIIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.72463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0826218
• LogD (pH = 7.4): 3.0867949
• Log P: 3.0868485
• 摩尔折射率: 94.3786 cm^3
• 极化性: 36.844658 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: 3.1
• LOG S: -4.32
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4