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

• ChemBase编号: 392689
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)Cc1nonc1C)C)C
• Canonical SMILES: O=C(Cc1nonc1C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C15H17N5O2/c1-9-12(19-22-18-9)7-15(21)16-8-11-4-5-14-13(6-11)17-10(2)20(14)3/h4-6H,7-8H2,1-3H3,(H,16,21)
• InChIKey: BNMLWERUTKJLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.811908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16775699
• LogD (pH = 7.4): 0.469312
• Log P: 0.49126542
• 摩尔折射率: 81.5351 cm^3
• 极化性: 31.37307 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.8
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4