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

• ChemBase编号: 738633
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: S1(=O)(=O)N(Cc2c(cc(cc2)C)C)CCOC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H17NO3S/c1-10-3-4-12(11(2)7-10)8-13-5-6-16-9-17(13,14)15/h3-4,7H,5-6,8-9H2,1-2H3
• InChIKey: VVKDJLWRTNJXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2,4-dimethylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(2,4-dimethylbenzyl)-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5537983
• LogD (pH = 7.4): 1.5537983
• Log P: 1.5537983
• 摩尔折射率: 66.9975 cm^3
• 极化性: 26.51325 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.37
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2