2-[2-methyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-indol-1-yl]acetamide

• ChemBase编号: 728633
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(c2c(nc[nH]2)c2ccccc2)c(n(c2c1cccc2)CC(=O)N)C
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C20H18N4O/c1-13-18(15-9-5-6-10-16(15)24(13)11-17(21)25)20-19(22-12-23-20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: JPXKOSPSUDNNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-(5-phenyl-3H-imidazol-4-yl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.474426
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.414619
• LogD (pH = 7.4): 2.6439593
• Log P: 2.648118
• 摩尔折射率: 97.8304 cm^3
• 极化性: 41.053463 Å^3
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.03
• LOG S: -5.05
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 4