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

• ChemBase编号: 853474
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCC1CCCCC1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C25H36N4O3/c1-32-13-12-29-17-27-22-15-20(28-24(30)19-10-6-3-7-11-19)14-21(23(22)29)25(31)26-16-18-8-4-2-5-9-18/h14-15,17-19H,2-13,16H2,1H3,(H,26,31)(H,28,30)
• InChIKey: VTJOIKSDGBGNOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9057705
• LogD (pH = 7.4): 3.9750357
• Log P: 3.9760168
• 摩尔折射率: 126.694 cm^3
• 极化性: 49.137802 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.97
• LOG S: -6.54
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7