3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 670130
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCCc1c[nH]c3c1cccc3C)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-5-4-6-17-16(13-24-22(15)17)9-11-23-21(28)10-12-26-19-8-3-2-7-18(19)25-20(26)14-27/h2-8,13,24,27H,9-12,14H2,1H3,(H,23,28)
• InChIKey: WNMCHUBXWDWQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.9674835
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4960473
• LogD (pH = 7.4): 2.5453742
• Log P: 2.5460439
• 摩尔折射率: 109.0063 cm^3
• 极化性: 44.11817 Å^3
• 极化表面积: 82.94 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: 3
• Log P: 2.79
• LOG S: -5.44
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7