6-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 714893
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C21H22N2O3/c1-3-14-4-9-19-17(11-14)18(10-13(2)23-19)21(26)22-12-20(25)15-5-7-16(24)8-6-15/h4-11,20,24-25H,3,12H2,1-2H3,(H,22,26)
• InChIKey: WADAGRFZLIWFIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0796587
• LogD (pH = 7.4): 3.081435
• Log P: 3.08515
• 摩尔折射率: 100.7441 cm^3
• 极化性: 39.648254 Å^3
• 极化表面积: 82.45 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: 3
• Log P: 2.84
• LOG S: -3.6
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5