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-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 213996
• 分子式: C26H34N2O6
• 平均质量: 470.55796
• 单一同位素质量: 470.24168682
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCN2CCOCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCCN1CCOCC1
• InChI: InChI=1S/C26H34N2O6/c1-26(2)8-7-19-20(34-26)15-21(23-17-5-3-6-18(17)25(30)33-24(19)23)32-16-22(29)27-9-4-10-28-11-13-31-14-12-28/h15H,3-14,16H2,1-2H3,(H,27,29)
• InChIKey: MTDYZSIDIYVVGY-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-[3-(morpholin-4-yl)propyl]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-[3-(morpholin-4-yl)propyl]acetamide

登记号

• PubChem SID: 164269906
• PubChem CID: 4869280

理论计算性质

• Acid pKa: 14.904992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.567071
• LogD (pH = 7.4): 1.9335728
• Log P: 2.0802343
• 摩尔折射率: 127.643 cm^3
• 极化性: 49.552185 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 7
• 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