6-ethyl-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 784796
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C20H21N3O2/c1-3-14-6-7-18-16(10-14)17(9-13(2)23-18)20(25)22-12-19(24)15-5-4-8-21-11-15/h4-11,19,24H,3,12H2,1-2H3,(H,22,25)
• InChIKey: OCFVNGNBXVLJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[2-hydroxy-2-(3-pyridinyl)ethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.829441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1091807
• LogD (pH = 7.4): 2.1702037
• Log P: 2.171043
• 摩尔折射率: 96.6063 cm^3
• 极化性: 38.148407 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.13
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5