ethyl 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}benzoate

• ChemBase编号: 216303
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(C(=O)OCC)ccc1)(C)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H23NO7/c1-4-28-21(27)13-6-5-7-14(8-13)23-19(26)12-29-15-9-16(24)20-17(25)11-22(2,3)30-18(20)10-15/h5-10,24H,4,11-12H2,1-3H3,(H,23,26)
• InChIKey: VHCLDWWLDSOPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}benzoate
• IUPAC传统名: ethyl 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}benzoate

登记号

• PubChem SID: 164272213
• PubChem CID: 8015999

理论计算性质

• Acid pKa: 9.875105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4700308
• LogD (pH = 7.4): 3.4686089
• Log P: 3.4700491
• 摩尔折射率: 109.7012 cm^3
• 极化性: 41.619125 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7
• 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