2-(3-acetyl-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]butanamide

• ChemBase编号: 504926
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCCc1nc[nH]c1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H22N4O2/c1-3-17(19(25)21-9-8-14-10-20-12-22-14)23-11-16(13(2)24)15-6-4-5-7-18(15)23/h4-7,10-12,17H,3,8-9H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: ZRJLPRCYXBFSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.09819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97472256
• LogD (pH = 7.4): 1.7117957
• Log P: 1.7638226
• 摩尔折射率: 96.01 cm^3
• 极化性: 37.938396 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7