3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[1-(1H-indol-5-yl)ethyl]propanamide

• ChemBase编号: 716156
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC(c1ccc3c(c1)cc[nH]3)C)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-14(15-6-7-17-16(12-15)8-10-22-17)23-21(27)9-11-25-19-5-3-2-4-18(19)24-20(25)13-26/h2-8,10,12,14,22,26H,9,11,13H2,1H3,(H,23,27)
• InChIKey: OSZVOEYIFQKXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[1-(1H-indol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[1-(1H-indol-5-yl)ethyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[1-(1H-indol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.961356
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1105397
• LogD (pH = 7.4): 2.1598666
• Log P: 2.1605363
• 摩尔折射率: 103.6289 cm^3
• 极化性: 42.34886 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -4.92
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6