2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 218425
• 分子式: C19H17NO6
• 平均质量: 355.34138
• 单一同位素质量: 355.10558727
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCO)c1ccccc1
• Canonical SMILES: OCCNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H17NO6/c21-7-6-20-18(24)11-25-13-8-14(22)19-15(23)10-16(26-17(19)9-13)12-4-2-1-3-5-12/h1-5,8-10,21-22H,6-7,11H2,(H,20,24)
• InChIKey: PDFILCWFUPIVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(2-hydroxyethyl)acetamide

登记号

• PubChem SID: 164274335
• PubChem CID: 16408390

理论计算性质

• Acid pKa: 8.548721
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3603784
• LogD (pH = 7.4): 1.3312213
• Log P: 1.3607633
• 摩尔折射率: 94.5111 cm^3
• 极化性: 35.788273 Å^3
• 极化表面积: 105.09 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