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

• ChemBase编号: 432320
• 分子式: C9H14N2O4S
• 平均质量: 246.28346
• 单一同位素质量: 246.06742794
• SMILES: S1(=O)(=O)N(Cc2c(onc2C)C)CCOC1
• Canonical SMILES: Cc1onc(c1CN1CCOCS1(=O)=O)C
• InChI: InChI=1S/C9H14N2O4S/c1-7-9(8(2)15-10-7)5-11-3-4-14-6-16(11,12)13/h3-6H2,1-2H3
• InChIKey: AUTIQHYOTCHYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7776095
• LogD (pH = 7.4): -0.7775681
• Log P: -0.77756757
• 摩尔折射率: 58.0983 cm^3
• 极化性: 22.648184 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.09
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2