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

• ChemBase编号: 403371
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1OCCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCO1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H23N3O3/c1-4-17(14(18)11-6-5-7-19-11)9-12-15-13(20-16-12)8-10(2)3/h10-11H,4-9H2,1-3H3
• InChIKey: LTVPSYXPMDKOCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.880766
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7642195
• LogD (pH = 7.4): 1.7642195
• Log P: 1.7642195
• 摩尔折射率: 75.7042 cm^3
• 极化性: 28.68562 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.36
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6