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

• ChemBase编号: 219371
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N(CCO)C)c1ccccc1
• Canonical SMILES: OCCN(C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C20H19NO6/c1-21(7-8-22)19(25)12-26-14-9-15(23)20-16(24)11-17(27-18(20)10-14)13-5-3-2-4-6-13/h2-6,9-11,22-23H,7-8,12H2,1H3
• InChIKey: VDYIPJGSSCNKQI-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)-N-methylacetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(2-hydroxyethyl)-N-methylacetamide

登记号

• PubChem SID: 164275281
• PubChem CID: 16409276

理论计算性质

• Acid pKa: 8.548712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5840545
• LogD (pH = 7.4): 1.5548968
• Log P: 1.5844393
• 摩尔折射率: 99.4078 cm^3
• 极化性: 37.621876 Å^3
• 极化表面积: 96.3 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