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

• ChemBase编号: 558087
• 分子式: C11H15NO3S
• 平均质量: 241.3067
• 单一同位素质量: 241.07726435
• SMILES: S1(=O)(=O)N(Cc2ccc(cc2)C)CCOC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C11H15NO3S/c1-10-2-4-11(5-3-10)8-12-6-7-15-9-16(12,13)14/h2-5H,6-9H2,1H3
• InChIKey: VWYULDDXCQVRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(4-methylbenzyl)-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): 1.0403769
• LogD (pH = 7.4): 1.0403769
• Log P: 1.0403769
• 摩尔折射率: 61.9563 cm^3
• 极化性: 24.753702 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: 1.24
• LOG S: -1.8
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2