N-(1H-1,3-benzodiazol-2-yl)-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)acetamide

• ChemBase编号: 463974
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCCOc1nonc1C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCCOc1nonc1C
• InChI: InChI=1S/C14H16N6O3/c1-9-13(20-23-19-9)22-7-6-15-8-12(21)18-14-16-10-4-2-3-5-11(10)17-14/h2-5,15H,6-8H2,1H3,(H2,16,17,18,21)
• InChIKey: PUBADIGFHYNXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)acetamide
• 别名: N-1H-benzimidazol-2-yl-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 9.567716
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5808576
• LogD (pH = 7.4): 0.11829464
• Log P: 0.5161602
• 摩尔折射率: 83.2669 cm^3
• 极化性: 31.928131 Å^3
• 极化表面积: 117.96 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: 7
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.47
• 极化表面积: 117.96 Å^2
• 可自由旋转的化学键: 7