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

• ChemBase编号: 523436
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2nc(on2)CC(C)C)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCS(=O)(=O)CC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H25N3O4S/c1-4-18(10-13-16-14(22-17-13)9-11(2)3)15(19)12-5-7-23(20,21)8-6-12/h11-12H,4-10H2,1-3H3
• InChIKey: IQGXUUQNOYTKTJ-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-thiane-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]tetrahydro-2H-thiopyran-4-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): 0.75310105
• LogD (pH = 7.4): 0.7531013
• Log P: 0.7531013
• 摩尔折射率: 88.0697 cm^3
• 极化性: 34.05594 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: -1.18
• LOG S: -2.01
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6