N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 452731
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: n1c(onc1COC)CN(C(=O)C1OCCC1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C1CCCO1)CC
• InChI: InChI=1S/C12H19N3O4/c1-3-15(12(16)9-5-4-6-18-9)7-11-13-10(8-17-2)14-19-11/h9H,3-8H2,1-2H3
• InChIKey: BQPYKKOCBAFKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}oxolane-2-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.876032
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15750974
• LogD (pH = 7.4): 0.15750974
• Log P: 0.15750974
• 摩尔折射率: 68.3811 cm^3
• 极化性: 25.84685 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.66
• LOG S: -1.92
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6