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-(2-hydroxyethyl)phenyl]acetamide

• ChemBase编号: 214283
• 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)Nc2ccc(cc2)CCO)OC(CC1)(C)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• 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)28-17-8-6-16(7-9-17)11-13-29/h6-9,14,29H,3-5,10-13,15H2,1-2H3,(H,28,30)
• InChIKey: FGYCXWGMPGUESI-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-(2-hydroxyethyl)phenyl]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-(2-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164270193
• PubChem CID: 4869778

理论计算性质

• Acid pKa: 12.636533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7590103
• LogD (pH = 7.4): 3.759008
• Log P: 3.7590106
• 摩尔折射率: 128.8133 cm^3
• 极化性: 48.962242 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