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

• ChemBase编号: 816603
• 分子式: C13H17N3O4S
• 平均质量: 311.35678
• 单一同位素质量: 311.09397704
• SMILES: S1(=O)(=O)CC(N(Cc2nc(no2)c2occc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H17N3O4S/c1-2-16(10-5-7-21(17,18)9-10)8-12-14-13(15-20-12)11-4-3-6-19-11/h3-4,6,10H,2,5,7-9H2,1H3
• InChIKey: GIDBIHOLSBAVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[3-(2-furyl)-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): 0.21036196
• LogD (pH = 7.4): 0.49361816
• Log P: 0.49874246
• 摩尔折射率: 87.6454 cm^3
• 极化性: 30.544193 Å^3
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.05
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 5