N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 739342
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cc2ncn(c2cc1)CCO)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C23H26N4O2/c1-4-19-15(3)18-10-14(2)9-17(22(18)26-19)12-24-23(29)16-5-6-21-20(11-16)25-13-27(21)7-8-28/h5-6,9-11,13,26,28H,4,7-8,12H2,1-3H3,(H,24,29)
• InChIKey: JZFIFLMRYIRXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.544061
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.373057
• LogD (pH = 7.4): 3.438633
• Log P: 3.4395561
• 摩尔折射率: 115.5878 cm^3
• 极化性: 45.496933 Å^3
• 极化表面积: 82.94 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: 3
• 质子供体: 3
• Log P: 3.59
• LOG S: -6.22
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6