4-[2-(3,4-dimethylphenoxy)ethyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 523502
• 分子式: C13H19NO4S
• 平均质量: 285.35926
• 单一同位素质量: 285.10347909
• SMILES: S1(=O)(=O)N(CCOc2cc(c(cc2)C)C)CCOC1
• Canonical SMILES: Cc1ccc(cc1C)OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C13H19NO4S/c1-11-3-4-13(9-12(11)2)18-8-6-14-5-7-17-10-19(14,15)16/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: LBMRGQBLKRHSEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4733747
• LogD (pH = 7.4): 1.4733747
• Log P: 1.4733747
• 摩尔折射率: 72.9371 cm^3
• 极化性: 29.057343 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.61
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4