N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 605351
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-24-17-8-7-14(26-2)11-13(17)12-18(24)20(25)21-10-9-19-22-15-5-3-4-6-16(15)23-19/h3-8,11-12H,9-10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: YICPMCSSQVJCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2265341
• LogD (pH = 7.4): 2.4493947
• Log P: 2.4532406
• 摩尔折射率: 99.9065 cm^3
• 极化性: 40.26837 Å^3
• 极化表面积: 71.94 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: 2
• Log P: 2.32
• LOG S: -4.83
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5