7-acetamido-N-(1H-indol-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 583967
• 分子式: C26H24N6O2
• 平均质量: 452.50776
• 单一同位素质量: 452.19607404
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCc3[nH]c4c(c3)cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H24N6O2/c1-17(33)30-24-14-19(26(34)28-15-21-12-18-6-2-3-8-22(18)31-21)13-23-25(24)32(16-29-23)11-9-20-7-4-5-10-27-20/h2-8,10,12-14,16,31H,9,11,15H2,1H3,(H,28,34)(H,30,33)
• InChIKey: QDCYZWGMABYSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-(1H-indol-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-(1H-indol-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(1H-indol-2-ylmethyl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444179
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0370781
• LogD (pH = 7.4): 2.358344
• Log P: 2.3637283
• 摩尔折射率: 130.9128 cm^3
• 极化性: 51.235584 Å^3
• 极化表面积: 104.7 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: 5
• 质子供体: 3
• Log P: 3.06
• LOG S: -6.65
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 7