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

• ChemBase编号: 368433
• 分子式: C26H26ClN5O3
• 平均质量: 491.96934
• 单一同位素质量: 491.1724174
• SMILES: c1(n(c2c(C(=O)NCCc3c(Cl)cccc3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccccc1Cl)CC)c1cccnc1
• InChI: InChI=1S/C26H26ClN5O3/c1-3-32-24-20(26(34)29-12-10-17-7-4-5-9-21(17)27)13-19(30-23(33)16-35-2)14-22(24)31-25(32)18-8-6-11-28-15-18/h4-9,11,13-15H,3,10,12,16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: AYEOGLHIANEGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3713255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3757806
• LogD (pH = 7.4): 3.4018238
• Log P: 3.40217
• 摩尔折射率: 147.0224 cm^3
• 极化性: 53.00935 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 4.16
• LOG S: -6.33
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7