N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 491728
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H17N5O2/c22-15(14-18-11-6-1-2-7-12(11)19-14)17-9-8-13-20-16(23-21-13)10-4-3-5-10/h1-2,6-7,10H,3-5,8-9H2,(H,17,22)(H,18,19)
• InChIKey: DDFPMHWJTSUEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.828752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.257849
• LogD (pH = 7.4): 2.2445965
• Log P: 2.258212
• 摩尔折射率: 84.3005 cm^3
• 极化性: 32.446064 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.01
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5