3-[ethyl({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 699337
• 分子式: C11H19N3O3S2
• 平均质量: 305.41686
• 单一同位素质量: 305.08678348
• SMILES: S1(=O)(=O)CC(N(Cc2nc(no2)CSC)CC)CC1
• Canonical SMILES: CSCc1noc(n1)CN(C1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C11H19N3O3S2/c1-3-14(9-4-5-19(15,16)8-9)6-11-12-10(7-18-2)13-17-11/h9H,3-8H2,1-2H3
• InChIKey: TZXAIUFAIXJPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.033835247
• LogD (pH = 7.4): 0.14983298
• Log P: 0.1515317
• 摩尔折射率: 76.948 cm^3
• 极化性: 30.126776 Å^3
• 极化表面积: 76.3 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: 0.04
• LOG S: -0.45
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6