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

• ChemBase编号: 752737
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(C(=O)N(C2CCCCC2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C25H36N4O3/c1-28(20-11-7-4-8-12-20)25(31)21-15-19(27-24(30)18-9-5-3-6-10-18)16-22-23(21)29(17-26-22)13-14-32-2/h15-18,20H,3-14H2,1-2H3,(H,27,30)
• InChIKey: LVZKVFFJGCJWSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8172297
• LogD (pH = 7.4): 3.883742
• Log P: 3.88468
• 摩尔折射率: 126.8599 cm^3
• 极化性: 49.13766 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6