N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 418843
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2oc3c(c2C)cc(cc3)C)ccc1OC
• InChI: InChI=1S/C21H23NO4/c1-13-5-7-17-16(11-13)14(2)20(26-17)21(23)22-10-9-15-6-8-18(24-3)19(12-15)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)
• InChIKey: MHAIMAMFIKNWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8513212
• LogD (pH = 7.4): 3.8513212
• Log P: 3.8513212
• 摩尔折射率: 101.1281 cm^3
• 极化性: 39.385513 Å^3
• 极化表面积: 60.7 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: 1
• Log P: 3.83
• LOG S: -5.57
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 4