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

• ChemBase编号: 628847
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(n(c2c(C(=O)NCCn3ccc4c3cccc4)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCn1ccc2c1cccc2)CC)c1cccnc1
• InChI: InChI=1S/C28H28N6O3/c1-3-34-26-22(28(36)30-12-14-33-13-10-19-7-4-5-9-24(19)33)15-21(31-25(35)18-37-2)16-23(26)32-27(34)20-8-6-11-29-17-20/h4-11,13,15-17H,3,12,14,18H2,1-2H3,(H,30,36)(H,31,35)
• InChIKey: RIEPSTHOVUGBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(1H-indol-1-yl)ethyl]-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-(indol-1-yl)ethyl]-6-(2-methoxyacetamido)-2-(pyridin-3-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-ethyl-N-[2-(1H-indol-1-yl)ethyl]-5-[(methoxyacetyl)amino]-2-(3-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8827868
• LogD (pH = 7.4): 2.908804
• Log P: 2.90915
• 摩尔折射率: 152.9222 cm^3
• 极化性: 56.36823 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.92
• LOG S: -6.61
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7