4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 613099
• 分子式: C9H14N2O3S2
• 平均质量: 262.34906
• 单一同位素质量: 262.04458432
• SMILES: S1(=O)(=O)N(Cc2nc(sc2)CC)CCOC1
• Canonical SMILES: CCc1scc(n1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C9H14N2O3S2/c1-2-9-10-8(6-15-9)5-11-3-4-14-7-16(11,12)13/h6H,2-5,7H2,1H3
• InChIKey: OOONTHYFJMQFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09008978
• LogD (pH = 7.4): 0.09081155
• Log P: 0.09082077
• 摩尔折射率: 60.6689 cm^3
• 极化性: 24.489698 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.52
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3