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-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 219394
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCc2ccc(cc2)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCc1ccc(cc1)O
• InChI: InChI=1S/C27H29NO6/c1-27(2)12-10-20-21(34-27)14-22(24-18-4-3-5-19(18)26(31)33-25(20)24)32-15-23(30)28-13-11-16-6-8-17(29)9-7-16/h6-9,14,29H,3-5,10-13,15H2,1-2H3,(H,28,30)
• InChIKey: NGHPPIMGAGTZDD-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-[2-(4-hydroxyphenyl)ethyl]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-[2-(4-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164275304
• PubChem CID: 16409296

理论计算性质

• Acid pKa: 9.504585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9296567
• LogD (pH = 7.4): 3.9263191
• Log P: 3.9296997
• 摩尔折射率: 127.0325 cm^3
• 极化性: 49.035896 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 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