N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 365662
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2)O
• InChI: InChI=1S/C21H22N2O3/c1-12-4-9-18-17(10-12)20(13(2)14(3)23-18)21(26)22-11-19(25)15-5-7-16(24)8-6-15/h4-10,19,24-25H,11H2,1-3H3,(H,22,26)
• InChIKey: YGTGMSFWNPQWDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471605
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.140804
• LogD (pH = 7.4): 3.1501887
• Log P: 3.1540027
• 摩尔折射率: 101.1843 cm^3
• 极化性: 39.56989 Å^3
• 极化表面积: 82.45 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: 3
• Log P: 2.77
• LOG S: -3.54
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4