N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 439334
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(nc(cc1C(=O)NCC(c1cnccc1)O)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C20H21N3O2/c1-12-7-13(2)19-16(8-12)17(9-14(3)23-19)20(25)22-11-18(24)15-5-4-6-21-10-15/h4-10,18,24H,11H2,1-3H3,(H,22,25)
• InChIKey: PEXDHOVFUHFZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-pyridinyl)ethyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.836506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1779249
• LogD (pH = 7.4): 2.2390552
• Log P: 2.2398956
• 摩尔折射率: 97.0465 cm^3
• 极化性: 38.070583 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 2.02
• LOG S: -2.07
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4