N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 374924
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)Cn1c(ncc1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-16(20-14-18-10-6-7-11-19(18)24-20)25(2)21(27)15-26-13-12-23-22(26)17-8-4-3-5-9-17/h3-14,16,24H,15H2,1-2H3
• InChIKey: HMPQEJNMEZNRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.57842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8190696
• LogD (pH = 7.4): 3.3627424
• Log P: 3.381426
• 摩尔折射率: 116.7067 cm^3
• 极化性: 42.68278 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5