1-ethyl-N-(6-hydroxy-6-methylheptan-2-yl)-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 329052
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(n(c2c(C(=O)NC(CCCC(O)(C)C)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(CCCC(O)(C)C)C)CC)c1cccnc1
• InChI: InChI=1S/C26H35N5O4/c1-6-31-23-20(25(33)28-17(2)9-7-11-26(3,4)34)13-19(29-22(32)16-35-5)14-21(23)30-24(31)18-10-8-12-27-15-18/h8,10,12-15,17,34H,6-7,9,11,16H2,1-5H3,(H,28,33)(H,29,32)
• InChIKey: JRZWAHMYSACACT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371774
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.204187
• LogD (pH = 7.4): 2.2301614
• Log P: 2.230507
• 摩尔折射率: 146.7291 cm^3
• 极化性: 53.220753 Å^3
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.49
• LOG S: -5.65
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 9