N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 759568
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C20H22N2O3/c1-3-5-14-7-8-18-16(10-14)13(2)19(25-18)20(24)22-12-17(23)15-6-4-9-21-11-15/h4,6-11,17,23H,3,5,12H2,1-2H3,(H,22,24)
• InChIKey: GZXFDWQGHFVRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-[2-hydroxy-2-(3-pyridinyl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.822851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8627155
• LogD (pH = 7.4): 2.9183624
• Log P: 2.9191325
• 摩尔折射率: 96.4543 cm^3
• 极化性: 37.74812 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.25
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6