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-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 214726
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCN2CCOCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCN1CCOCC1
• InChI: InChI=1S/C25H32N2O6/c1-25(2)7-6-18-19(33-25)14-20(22-16-4-3-5-17(16)24(29)32-23(18)22)31-15-21(28)26-8-9-27-10-12-30-13-11-27/h14H,3-13,15H2,1-2H3,(H,26,28)
• InChIKey: CDADBKLXZLEVTM-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-(morpholin-4-yl)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-(morpholin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164270636
• PubChem CID: 4968117

理论计算性质

• Acid pKa: 14.815754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3442146
• LogD (pH = 7.4): 2.0002542
• Log P: 2.0202746
• 摩尔折射率: 122.7776 cm^3
• 极化性: 47.71649 Å^3
• 极化表面积: 86.33 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