2-(1H-imidazol-2-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 551217
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(nonc1C)CN(C(=O)c1c(c2ncc[nH]2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1ncc[nH]1)Cc1nonc1C
• InChI: InChI=1S/C15H15N5O2/c1-10-13(19-22-18-10)9-20(2)15(21)12-6-4-3-5-11(12)14-16-7-8-17-14/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: QJSRBJXLSHEXNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13810453
• LogD (pH = 7.4): 0.68476135
• Log P: 0.70369893
• 摩尔折射率: 92.0387 cm^3
• 极化性: 30.418203 Å^3
• 极化表面积: 87.91 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: 1.05
• LOG S: -3.26
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4