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-methoxyethyl)acetamide

• ChemBase编号: 213724
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCOC)OC(CC1)(C)C
• Canonical SMILES: COCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H27NO6/c1-22(2)8-7-15-16(29-22)11-17(27-12-18(24)23-9-10-26-3)19-13-5-4-6-14(13)21(25)28-20(15)19/h11H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: NOPYZPPSFQUCFI-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-methoxyethyl)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-methoxyethyl)acetamide

登记号

• PubChem SID: 164269634
• PubChem CID: 4868829

理论计算性质

• Acid pKa: 14.686034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.173155
• LogD (pH = 7.4): 2.173155
• Log P: 2.173155
• 摩尔折射率: 106.7275 cm^3
• 极化性: 41.402172 Å^3
• 极化表面积: 83.09 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