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

• ChemBase编号: 666892
• 分子式: C12H14N2O4S2
• 平均质量: 314.38056
• 单一同位素质量: 314.03949894
• SMILES: S1(=O)(=O)N(Cc2nc(oc2C)c2sccc2)CCOC1
• Canonical SMILES: Cc1oc(nc1CN1CCOCS1(=O)=O)c1cccs1
• InChI: InChI=1S/C12H14N2O4S2/c1-9-10(7-14-4-5-17-8-20(14,15)16)13-12(18-9)11-3-2-6-19-11/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: NIZCNABGGXBWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-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): 0.55179733
• LogD (pH = 7.4): 0.5517984
• Log P: 0.5517984
• 摩尔折射率: 84.2435 cm^3
• 极化性: 29.78846 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.16
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3