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

• ChemBase编号: 629649
• 分子式: C11H15NO4S
• 平均质量: 257.3061
• 单一同位素质量: 257.07217897
• SMILES: S1(=O)(=O)N(Cc2cc(OC)ccc2)CCOC1
• Canonical SMILES: COc1cccc(c1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C11H15NO4S/c1-15-11-4-2-3-10(7-11)8-12-5-6-16-9-17(12,13)14/h2-4,7H,5-6,8-9H2,1H3
• InChIKey: UJPDITUNKWQTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(3-methoxybenzyl)-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): 0.36928424
• LogD (pH = 7.4): 0.36928424
• Log P: 0.36928424
• 摩尔折射率: 63.3783 cm^3
• 极化性: 25.539793 Å^3
• 极化表面积: 55.84 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: 0.69
• LOG S: -1.52
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3