N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 447640
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2nc(on2)CC(C)C)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCS(=O)(=O)C1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H23N3O4S/c1-4-17(14(18)11-5-6-22(19,20)9-11)8-12-15-13(21-16-12)7-10(2)3/h10-11H,4-9H2,1-3H3
• InChIKey: LJHNHEFDNFWJME-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}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47880167
• LogD (pH = 7.4): 0.47880176
• Log P: 0.47880176
• 摩尔折射率: 83.3147 cm^3
• 极化性: 32.23004 Å^3
• 极化表面积: 93.37 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: -0.22
• LOG S: -2.72
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6