2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(3-methoxyphenyl)acetamide

• ChemBase编号: 216385
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(OC)ccc1)(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H21NO6/c1-20(2)10-16(23)19-15(22)8-14(9-17(19)27-20)26-11-18(24)21-12-5-4-6-13(7-12)25-3/h4-9,22H,10-11H2,1-3H3,(H,21,24)
• InChIKey: WHGMUCOVPDVHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(3-methoxyphenyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(3-methoxyphenyl)acetamide

登记号

• PubChem SID: 164272295
• PubChem CID: 8016065

理论计算性质

• Acid pKa: 9.875155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9520748
• LogD (pH = 7.4): 2.9506528
• Log P: 2.952093
• 摩尔折射率: 99.3905 cm^3
• 极化性: 37.853302 Å^3
• 极化表面积: 94.09 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