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

• ChemBase编号: 512946
• 分子式: C10H16N4O3
• 平均质量: 240.25904
• 单一同位素质量: 240.12224039
• SMILES: c1(nnc(o1)CCC)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(CC(=O)NC)C
• InChI: InChI=1S/C10H16N4O3/c1-4-5-8-12-13-9(17-8)10(16)14(3)6-7(15)11-2/h4-6H2,1-3H3,(H,11,15)
• InChIKey: ZSZYKTNGSPEJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[N-methyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)formamido]acetamide
• IUPAC传统名: N-methyl-2-[N-methyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)formamido]acetamide
• 别名: N-methyl-N-[2-(methylamino)-2-oxoethyl]-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.508284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2068912
• LogD (pH = 7.4): -1.2068912
• Log P: -1.2068912
• 摩尔折射率: 61.8047 cm^3
• 极化性: 22.464348 Å^3
• 极化表面积: 88.33 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: -0.89
• LOG S: -1.5
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5