N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 383795
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-14-17-8-7-16(25-2)13-19(17)26-20(14)21(24)22-10-12-23-11-9-15-5-3-4-6-18(15)23/h3-8,13H,9-12H2,1-2H3,(H,22,24)
• InChIKey: LGIZLOJLFDCFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.098312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4247706
• LogD (pH = 7.4): 3.431997
• Log P: 3.43209
• 摩尔折射率: 102.0833 cm^3
• 极化性: 39.12069 Å^3
• 极化表面积: 54.71 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: 3.97
• LOG S: -5.14
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5