2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(4-acetamidophenyl)acetamide

• ChemBase编号: 214599
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2ccc(NC(=O)C)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C27H28N2O6/c1-15(30)28-16-7-9-17(10-8-16)29-23(31)14-33-22-13-21-20(11-12-27(2,3)35-21)25-24(22)18-5-4-6-19(18)26(32)34-25/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: URQUDKOOOIIWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(4-acetamidophenyl)acetamide
• IUPAC传统名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(4-acetamidophenyl)acetamide

登记号

• PubChem SID: 164270509
• PubChem CID: 4967901

理论计算性质

• Acid pKa: 12.610093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4754093
• LogD (pH = 7.4): 3.4754066
• Log P: 3.4754093
• 摩尔折射率: 132.1054 cm^3
• 极化性: 49.62976 Å^3
• 极化表面积: 102.96 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