4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 840811
• 分子式: C14H16N2O3S2
• 平均质量: 324.41844
• 单一同位素质量: 324.06023438
• SMILES: S1(=O)(=O)N(Cc2sc(nc2)c2c(C)cccc2)CCOC1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C14H16N2O3S2/c1-11-4-2-3-5-13(11)14-15-8-12(20-14)9-16-6-7-19-10-21(16,17)18/h2-5,8H,6-7,9-10H2,1H3
• InChIKey: PXVKYIUDFWEBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8561532
• LogD (pH = 7.4): 1.8563765
• Log P: 1.8563794
• 摩尔折射率: 92.0504 cm^3
• 极化性: 32.816933 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: 2.26
• LOG S: -3.06
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3