2-[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)acetamido]benzamide

• ChemBase编号: 214099
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)Nc2c(C(=O)N)cccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C27H28N2O6/c1-27(2)12-11-18-20(35-27)13-21(23-15-7-3-4-8-16(15)26(32)34-24(18)23)33-14-22(30)29-19-10-6-5-9-17(19)25(28)31/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H2,28,31)(H,29,30)
• InChIKey: LVMMMWOZPDKJMK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270009
• PubChem CID: 4869438

理论计算性质

• Acid pKa: 11.72267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1829076
• LogD (pH = 7.4): 4.1828885
• Log P: 4.182908
• 摩尔折射率: 130.9218 cm^3
• 极化性: 49.43052 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