N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 708893
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c2c(C(=O)NCc3cc4c(c([nH]c4cc3)CC)C)cccc2)n(ccn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C23H24N4O/c1-4-20-15(2)19-13-16(9-10-21(19)26-20)14-25-23(28)18-8-6-5-7-17(18)22-24-11-12-27(22)3/h5-13,26H,4,14H2,1-3H3,(H,25,28)
• InChIKey: MNPYMVXYWYCYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(1-methylimidazol-2-yl)benzamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.020333
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7435672
• LogD (pH = 7.4): 4.222237
• Log P: 4.2362785
• 摩尔折射率: 123.4002 cm^3
• 极化性: 44.059837 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.52
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5