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

• ChemBase编号: 489149
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(nnc(o1)C)CN(C(=O)CN1C(=O)CCCCC1)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)CN1CCCCCC1=O)C
• InChI: InChI=1S/C13H20N4O3/c1-10-14-15-11(20-10)8-16(2)13(19)9-17-7-5-3-4-6-12(17)18/h3-9H2,1-2H3
• InChIKey: OTQSFHHUGBUEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.428001
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4462591
• LogD (pH = 7.4): -1.446259
• Log P: -1.446259
• 摩尔折射率: 73.3627 cm^3
• 极化性: 27.409416 Å^3
• 极化表面积: 79.54 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: 0
• Log P: -0.1
• LOG S: -2.47
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4