4-[4-(benzyloxy)butyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 685736
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: S1(=O)(=O)N(CCOC1)CCCCOCc1ccccc1
• Canonical SMILES: O=S1(=O)COCCN1CCCCOCc1ccccc1
• InChI: InChI=1S/C14H21NO4S/c16-20(17)13-19-11-9-15(20)8-4-5-10-18-12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2
• InChIKey: ZPXBSBXCPMOLCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0573025
• LogD (pH = 7.4): 1.0573025
• Log P: 1.0573025
• 摩尔折射率: 77.4686 cm^3
• 极化性: 31.05052 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.36
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7