5-cyclohexaneamido-N-(dicyclopropylmethyl)-1-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 351782
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C26H36N4O3/c1-29(23(17-8-9-17)18-10-11-18)26(32)21-14-20(28-25(31)19-6-4-3-5-7-19)15-22-24(21)30(16-27-22)12-13-33-2/h14-19,23H,3-13H2,1-2H3,(H,28,31)
• InChIKey: GAOWWGXAFPTOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-N-(dicyclopropylmethyl)-1-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-(dicyclopropylmethyl)-3-(2-methoxyethyl)-N-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-(dicyclopropylmethyl)-1-(2-methoxyethyl)-N-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.638941
• LogD (pH = 7.4): 3.705394
• Log P: 3.7063313
• 摩尔折射率: 129.3999 cm^3
• 极化性: 50.25084 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8