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

• ChemBase编号: 355037
• 分子式: C27H26N6O2
• 平均质量: 466.53434
• 单一同位素质量: 466.2117241
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCCc3c[nH]c4c3cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N6O2/c1-18(34)32-25-15-20(27(35)29-12-9-19-16-30-23-8-3-2-7-22(19)23)14-24-26(25)33(17-31-24)13-10-21-6-4-5-11-28-21/h2-8,11,14-17,30H,9-10,12-13H2,1H3,(H,29,35)(H,32,34)
• InChIKey: QUJOVVCKWHZYLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443774
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4050071
• LogD (pH = 7.4): 2.7269921
• Log P: 2.7323885
• 摩尔折射率: 135.7903 cm^3
• 极化性: 53.08181 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.19
• LOG S: -6.82
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 8