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

• ChemBase编号: 609584
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(nnc(o1)C)CN(C(=O)CN1C(=O)CCCC1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)CN1CCCCC1=O
• InChI: InChI=1S/C12H18N4O3/c1-9-13-14-10(19-9)7-15(2)12(18)8-16-6-4-3-5-11(16)17/h3-8H2,1-2H3
• InChIKey: KVTJINFRCXUVLM-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-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-oxopiperidin-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): -1.8908278
• LogD (pH = 7.4): -1.8908278
• Log P: -1.8908278
• 摩尔折射率: 68.7617 cm^3
• 极化性: 25.586142 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: -0.66
• LOG S: -1.89
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4