2-methyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 424321
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C(=O)(NC(c1cc(c(c(c1)OC)OC)OC)C)c1cc2cc(oc2cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(NC(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C21H23NO5/c1-12-8-16-9-14(6-7-17(16)27-12)21(23)22-13(2)15-10-18(24-3)20(26-5)19(11-15)25-4/h6-11,13H,1-5H3,(H,22,23)
• InChIKey: MRAIGBHILVQQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.887939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0742812
• LogD (pH = 7.4): 3.0742812
• Log P: 3.0742812
• 摩尔折射率: 102.4449 cm^3
• 极化性: 40.128773 Å^3
• 极化表面积: 69.93 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.0
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 6