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

• ChemBase编号: 332268
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1c(n(c2c1cc(C(=O)N(C1CCCCC1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)N(C1CCCCC1)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H32N4O3/c1-5-23-27-20-15-17(26(32)29(2)18-11-7-6-8-12-18)16-21(24(20)30(23)3)28-25(31)19-13-9-10-14-22(19)33-4/h9-10,13-16,18H,5-8,11-12H2,1-4H3,(H,28,31)
• InChIKey: TUOFONZBTIHSTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.423582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.130093
• LogD (pH = 7.4): 4.3348236
• Log P: 4.3382573
• 摩尔折射率: 130.8155 cm^3
• 极化性: 50.13542 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 4.35
• LOG S: -6.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4