N-cyclohexyl-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 858018
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c(n(c2c1cc(C(=O)NC1CCCCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NC1CCCCC1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O3/c1-4-22-27-19-14-16(24(30)26-17-10-6-5-7-11-17)15-20(23(19)29(22)2)28-25(31)18-12-8-9-13-21(18)32-3/h8-9,12-15,17H,4-7,10-11H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: DHMBZDSUOSLVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclohexyl-2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.427072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.901008
• LogD (pH = 7.4): 4.1110325
• Log P: 4.114581
• 摩尔折射率: 125.9188 cm^3
• 极化性: 48.293053 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.83
• LOG S: -6.56
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4