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-(pyridin-2-yl)acetamide

• ChemBase编号: 218511
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2ncccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccccn1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H24N2O5/c1-24(2)10-9-16-17(31-24)12-18(29-13-20(27)26-19-8-3-4-11-25-19)21-14-6-5-7-15(14)23(28)30-22(16)21/h3-4,8,11-12H,5-7,9-10,13H2,1-2H3,(H,25,26,27)
• InChIKey: HGRLVOQXTATQGI-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-(pyridin-2-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-(pyridin-2-yl)acetamide

登记号

• PubChem SID: 164274421
• PubChem CID: 16408471

理论计算性质

• Acid pKa: 11.58042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.601469
• LogD (pH = 7.4): 3.6142895
• Log P: 3.614484
• 摩尔折射率: 115.399 cm^3
• 极化性: 43.849346 Å^3
• 极化表面积: 86.75 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