N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 550329
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C24H26N4O/c1-16-11-17(2)24-21(12-16)20(18(3)26-24)13-23(29)27-22(14-28-10-9-25-15-28)19-7-5-4-6-8-19/h4-12,15,22,26H,13-14H2,1-3H3,(H,27,29)
• InChIKey: AKVAYEXQQBJOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.36
• LOG S: -4.89
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2

JChem

• LogD (pH = 5.5): 3.512909
• LogD (pH = 7.4): 3.977314
• Log P: 4.0440607
• 摩尔折射率: 116.6264 cm^3
• 极化性: 45.434883 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.914628
• 质子受体: 2
• 质子供体: 2