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-(1H-indol-5-yl)acetamide

• ChemBase编号: 217910
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2cc3c([nH]cc3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C27H26N2O5/c1-27(2)10-8-19-21(34-27)13-22(24-17-4-3-5-18(17)26(31)33-25(19)24)32-14-23(30)29-16-6-7-20-15(12-16)9-11-28-20/h6-7,9,11-13,28H,3-5,8,10,14H2,1-2H3,(H,29,30)
• InChIKey: HYORSUDCWPCKCG-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-(1H-indol-5-yl)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-(1H-indol-5-yl)acetamide

登记号

• PubChem SID: 164273820
• PubChem CID: 16407899

理论计算性质

• Acid pKa: 12.496053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.336461
• LogD (pH = 7.4): 4.3364577
• Log P: 4.336461
• 摩尔折射率: 128.3289 cm^3
• 极化性: 49.921185 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 4
• 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