N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 336511
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H23NO3/c1-3-4-16-7-10-19-18(13-16)14(2)20(25-19)21(24)22-12-11-15-5-8-17(23)9-6-15/h5-10,13,23H,3-4,11-12H2,1-2H3,(H,22,24)
• InChIKey: ZOMWJQBVQHTUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.504586
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.752193
• LogD (pH = 7.4): 4.7488556
• Log P: 4.752236
• 摩尔折射率: 99.3846 cm^3
• 极化性: 38.647495 Å^3
• 极化表面积: 62.47 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: 3
• 质子供体: 2
• Log P: 4.57
• LOG S: -6.12
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4