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

• ChemBase编号: 218940
• 分子式: C22H21NO8S
• 平均质量: 459.46904
• 单一同位素质量: 459.09878764
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C22H21NO8S/c1-29-14-4-2-13(3-5-14)17-9-22(26)31-20-8-15(6-7-16(17)20)30-10-21(25)23-18-11-32(27,28)12-19(18)24/h2-9,18-19,24H,10-12H2,1H3,(H,23,25)
• InChIKey: ZKAIELXGYJZEOU-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164274850
• PubChem CID: 16408878

理论计算性质

• Acid pKa: 11.971061
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.11427878
• LogD (pH = 7.4): -0.114289
• Log P: -0.114278644
• 摩尔折射率: 122.0657 cm^3
• 极化性: 44.91169 Å^3
• 极化表面积: 128.23 Å^2
• 可自由旋转的化学键: 6
• 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