2-(hydroxymethyl)-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 363266
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c([nH]c2c1cc(C(=O)N(CCn1ccc3c1cccc3)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H20N4O2/c1-23(10-11-24-9-8-14-4-2-3-5-18(14)24)20(26)15-6-7-16-17(12-15)22-19(13-25)21-16/h2-9,12,25H,10-11,13H2,1H3,(H,21,22)
• InChIKey: XYLLCIBENSVOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[2-(indol-1-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9759095
• LogD (pH = 7.4): 1.9871312
• Log P: 1.987472
• 摩尔折射率: 100.0554 cm^3
• 极化性: 40.285698 Å^3
• 极化表面积: 74.15 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: 1.36
• LOG S: -4.01
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5