2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 218220
• 分子式: C17H19NO7S
• 平均质量: 381.40026
• 单一同位素质量: 381.08822295
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H19NO7S/c1-9-10(2)17(21)25-15-5-11(3-4-12(9)15)24-6-16(20)18-13-7-26(22,23)8-14(13)19/h3-5,13-14,19H,6-8H2,1-2H3,(H,18,20)
• InChIKey: IIIFOWJXSLCDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

登记号

• PubChem SID: 164274130
• PubChem CID: 16408196

理论计算性质

• Acid pKa: 12.04534
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.694861
• LogD (pH = 7.4): -0.6948696
• Log P: -0.6948609
• 摩尔折射率: 90.6889 cm^3
• 极化性: 36.524494 Å^3
• 极化表面积: 119.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds