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

• ChemBase编号: 218812
• 分子式: C16H17NO7S
• 平均质量: 367.37368
• 单一同位素质量: 367.07257289
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H17NO7S/c1-9-4-16(20)24-14-5-10(2-3-11(9)14)23-6-15(19)17-12-7-25(21,22)8-13(12)18/h2-5,12-13,18H,6-8H2,1H3,(H,17,19)
• InChIKey: HVGFXPQBKUYWMF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274722
• PubChem CID: 16408759

理论计算性质

• Acid pKa: 12.09581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0904114
• LogD (pH = 7.4): -1.0904192
• Log P: -1.0904113
• 摩尔折射率: 86.3318 cm^3
• 极化性: 34.701252 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