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

• ChemBase编号: 726142
• 分子式: C8H12N2O3S2
• 平均质量: 248.32248
• 单一同位素质量: 248.02893425
• SMILES: S1(=O)(=O)N(Cc2nc(sc2)C)CCOC1
• Canonical SMILES: Cc1scc(n1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C8H12N2O3S2/c1-7-9-8(5-14-7)4-10-2-3-13-6-15(10,11)12/h5H,2-4,6H2,1H3
• InChIKey: AKNGWYZMXBFPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[(2-methyl-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): -0.6106555
• LogD (pH = 7.4): -0.60972697
• Log P: -0.6097151
• 摩尔折射率: 56.042 cm^3
• 极化性: 22.672337 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.31
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2