5-[(3,3-dioxo-1,3λ6,4-oxathiazinan-4-yl)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 486372
• 分子式: C11H16N2O5S
• 平均质量: 288.32014
• 单一同位素质量: 288.07799262
• SMILES: S1(=O)(=O)N(Cc2oc(C(=O)N(C)C)cc2)CCOC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCOCS1(=O)=O)C
• InChI: InChI=1S/C11H16N2O5S/c1-12(2)11(14)10-4-3-9(18-10)7-13-5-6-17-8-19(13,15)16/h3-4H,5-8H2,1-2H3
• InChIKey: XLOMCVQSCWGJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-[(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)methyl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[(3,3-dioxido-1,3,4-oxathiazinan-4-yl)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 19.042526
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1948043
• LogD (pH = 7.4): -1.1948043
• Log P: -1.1948043
• 摩尔折射率: 68.0553 cm^3
• 极化性: 26.551828 Å^3
• 极化表面积: 80.06 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: 5
• 质子供体: 0
• Log P: -1.04
• LOG S: -1.15
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3