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-methoxypropyl)acetamide

• ChemBase编号: 214083
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCOC)OC(CC1)(C)C
• Canonical SMILES: COCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H29NO6/c1-23(2)9-8-16-17(30-23)12-18(28-13-19(25)24-10-5-11-27-3)20-14-6-4-7-15(14)22(26)29-21(16)20/h12H,4-11,13H2,1-3H3,(H,24,25)
• InChIKey: UDBRORUFGQRQCO-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-methoxypropyl)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-methoxypropyl)acetamide

登记号

• PubChem SID: 164269993
• PubChem CID: 4869423

理论计算性质

• Acid pKa: 14.8216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2331147
• LogD (pH = 7.4): 2.2331147
• Log P: 2.2331147
• 摩尔折射率: 111.5929 cm^3
• 极化性: 43.236473 Å^3
• 极化表面积: 83.09 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