2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[4-(2-hydroxyethyl)phenyl]acetamide

• ChemBase编号: 213826
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)Nc2ccc(cc2)CCO)OC(CC1)(C)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C28H31NO6/c1-28(2)13-11-21-22(35-28)15-23(25-19-5-3-4-6-20(19)27(32)34-26(21)25)33-16-24(31)29-18-9-7-17(8-10-18)12-14-30/h7-10,15,30H,3-6,11-14,16H2,1-2H3,(H,29,31)
• InChIKey: IQNZKCONIWMPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[4-(2-hydroxyethyl)phenyl]acetamide
• IUPAC传统名: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[4-(2-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164269736
• PubChem CID: 4868987

理论计算性质

• Acid pKa: 12.636533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.203579
• LogD (pH = 7.4): 4.2035766
• Log P: 4.203579
• 摩尔折射率: 133.4143 cm^3
• 极化性: 50.800133 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