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

• ChemBase编号: 216838
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-21(2)10-17(24)20-16(23)8-15(9-18(20)28-21)27-12-19(25)22-11-13-4-6-14(26-3)7-5-13/h4-9,23H,10-12H2,1-3H3,(H,22,25)
• InChIKey: IFOWDUKXBPRLIK-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164272748
• PubChem CID: 8016382

理论计算性质

• Acid pKa: 9.876336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6589794
• LogD (pH = 7.4): 2.6575613
• Log P: 2.6589975
• 摩尔折射率: 102.4447 cm^3
• 极化性: 39.69575 Å^3
• 极化表面积: 94.09 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