2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 218245
• 分子式: C19H19NO7S
• 平均质量: 405.42166
• 单一同位素质量: 405.08822295
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C19H19NO7S/c1-9-6-26-16-5-17-12(3-11(9)16)10(2)13(19(23)27-17)4-18(22)20-14-7-28(24,25)8-15(14)21/h3,5-6,14-15,21H,4,7-8H2,1-2H3,(H,20,22)
• InChIKey: RGIAPUMQEWCATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

登记号

• PubChem SID: 164274155
• PubChem CID: 16408220

理论计算性质

• Acid pKa: 12.747198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2183013
• LogD (pH = 7.4): -0.21830297
• Log P: -0.21830122
• 摩尔折射率: 98.2898 cm^3
• 极化性: 40.08085 Å^3
• 极化表面积: 122.91 Å^2
• 可自由旋转的化学键: 3
• 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