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

• ChemBase编号: 562052
• 分子式: C13H14N2O3S2
• 平均质量: 310.39186
• 单一同位素质量: 310.04458432
• SMILES: S1(=O)(=O)N(Cc2nc(sc2)c2ccccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C13H14N2O3S2/c16-20(17)10-18-7-6-15(20)8-12-9-19-13(14-12)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2
• InChIKey: DUNPJYVMYNQNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[(2-phenyl-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): 1.2918873
• LogD (pH = 7.4): 1.2919891
• Log P: 1.2919904
• 摩尔折射率: 86.7029 cm^3
• 极化性: 31.056952 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: 1.8
• LOG S: -2.49
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3