2-[(dimethylcarbamoyl)amino]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 676870
• 分子式: C10H17N5O3
• 平均质量: 255.27368
• 单一同位素质量: 255.13313943
• SMILES: C(=O)(NCC(=O)N(CCc1ncon1)C)N(C)C
• Canonical SMILES: O=C(N(CCc1nocn1)C)CNC(=O)N(C)C
• InChI: InChI=1S/C10H17N5O3/c1-14(2)10(17)11-6-9(16)15(3)5-4-8-12-7-18-13-8/h7H,4-6H2,1-3H3,(H,11,17)
• InChIKey: DKXKXLGXRQHSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-methyl-N~1~-[2-(1,2,4-oxadiazol-3-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.151967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1614704
• LogD (pH = 7.4): -1.1614705
• Log P: -1.1614704
• 摩尔折射率: 64.9717 cm^3
• 极化性: 23.889538 Å^3
• 极化表面积: 91.57 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: -1.42
• LOG S: -1.16
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5