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

• ChemBase编号: 666207
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nc2c(n1CC)cccc2)CNC(=O)Cc1nonc1C
• Canonical SMILES: CCn1c(CNC(=O)Cc2nonc2C)nc2c1cccc2
• InChI: InChI=1S/C15H17N5O2/c1-3-20-13-7-5-4-6-11(13)17-14(20)9-16-15(21)8-12-10(2)18-22-19-12/h4-7H,3,8-9H2,1-2H3,(H,16,21)
• InChIKey: UUVYQIRWLKXESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.915323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7085956
• LogD (pH = 7.4): 0.79691225
• Log P: 0.7981751
• 摩尔折射率: 81.17 cm^3
• 极化性: 31.453518 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.06
• LOG S: -2.29
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5