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

• ChemBase编号: 218682
• 分子式: C21H19NO7S
• 平均质量: 429.44306
• 单一同位素质量: 429.08822295
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H19NO7S/c23-18-12-30(26,27)11-17(18)22-20(24)10-28-14-6-7-15-16(13-4-2-1-3-5-13)9-21(25)29-19(15)8-14/h1-9,17-18,23H,10-12H2,(H,22,24)
• InChIKey: QYEJYNLGGVATQN-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-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164274592
• PubChem CID: 16408634

理论计算性质

• Acid pKa: 11.978459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.043392494
• LogD (pH = 7.4): 0.04338244
• Log P: 0.04339262
• 摩尔折射率: 115.6025 cm^3
• 极化性: 42.365616 Å^3
• 极化表面积: 119.0 Å^2
• 可自由旋转的化学键: 5
• 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