N-(3-hydroxy-3-phenylpropyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 608933
• 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)C)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C21H23NO3/c1-14-9-10-19-17(13-14)15(2)20(25-19)21(24)22(3)12-11-18(23)16-7-5-4-6-8-16/h4-10,13,18,23H,11-12H2,1-3H3
• InChIKey: PDHOCQLYMWRZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5313034
• LogD (pH = 7.4): 3.5313034
• Log P: 3.5313034
• 摩尔折射率: 99.1713 cm^3
• 极化性: 38.660416 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.7
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5