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

• ChemBase编号: 438012
• 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)NC1CCCCCC1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C25H36N4O3/c1-32-14-13-29-17-26-22-16-20(28-24(30)18-9-5-4-6-10-18)15-21(23(22)29)25(31)27-19-11-7-2-3-8-12-19/h15-19H,2-14H2,1H3,(H,27,31)(H,28,30)
• InChIKey: ALZMURKDNZDOJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.035732
• LogD (pH = 7.4): 4.104598
• Log P: 4.1055727
• 摩尔折射率: 126.5642 cm^3
• 极化性: 49.137783 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 4.91
• LOG S: -6.29
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6