N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 419039
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(c(C(=O)NCC(c3cnccc3)O)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCC(c2cccnc2)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H21N3O2/c1-12-6-7-16-17(9-13(2)23-19(16)14(12)3)20(25)22-11-18(24)15-5-4-8-21-10-15/h4-10,18,24H,11H2,1-3H3,(H,22,25)
• InChIKey: ISESRWCYTOBGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-pyridinyl)ethyl]-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.173387
• LogD (pH = 7.4): 2.238997
• Log P: 2.2398956
• 摩尔折射率: 97.0465 cm^3
• 极化性: 38.07038 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