2-[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)acetamido]benzamide

• ChemBase编号: 214164
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2c(C(=O)N)cccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C26H26N2O6/c1-26(2)11-10-17-19(34-26)12-20(22-14-7-5-8-15(14)25(31)33-23(17)22)32-13-21(29)28-18-9-4-3-6-16(18)24(27)30/h3-4,6,9,12H,5,7-8,10-11,13H2,1-2H3,(H2,27,30)(H,28,29)
• InChIKey: HJWSTTKGRFVIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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)acetamido]benzamide
• IUPAC传统名: 2-[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)acetamido]benzamide

登记号

• PubChem SID: 164270074
• PubChem CID: 4869565

理论计算性质

• Acid pKa: 11.72267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.738339
• LogD (pH = 7.4): 3.7383199
• Log P: 3.7383394
• 摩尔折射率: 126.3208 cm^3
• 极化性: 47.59516 Å^3
• 极化表面积: 116.95 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