6-ethyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 374456
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCC(c1occc1)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCC(c1ccco1)O
• InChI: InChI=1S/C19H20N2O3/c1-3-13-6-7-16-14(10-13)15(9-12(2)21-16)19(23)20-11-17(22)18-5-4-8-24-18/h4-10,17,22H,3,11H2,1-2H3,(H,20,23)
• InChIKey: JZCKJBKQRQNQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[2-(2-furyl)-2-hydroxyethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.04552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4435182
• LogD (pH = 7.4): 2.4488919
• Log P: 2.448962
• 摩尔折射率: 91.1541 cm^3
• 极化性: 35.90041 Å^3
• 极化表面积: 75.36 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: 2.74
• LOG S: -3.9
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5