N-(1-carbamoylcyclopentyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 793677
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c([nH]c2c1cc(C(=O)NC1(C(=O)N)CCCC1)cc2)C
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H18N4O2/c1-9-17-11-5-4-10(8-12(11)18-9)13(20)19-15(14(16)21)6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,21)(H,17,18)(H,19,20)
• InChIKey: OQXBBLSPZMUKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.206571
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.42580932
• LogD (pH = 7.4): 0.7055446
• Log P: 0.7107748
• 摩尔折射率: 77.7441 cm^3
• 极化性: 30.770348 Å^3
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.5
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3