N-(2H-1,3-benzodioxol-5-ylmethyl)-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)acetamide

• ChemBase编号: 214700
• 分子式: C27H27NO7
• 平均质量: 477.50578
• 单一同位素质量: 477.17875221
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCc2cc3c(OCO3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C27H27NO7/c1-27(2)9-8-18-20(35-27)11-22(24-16-4-3-5-17(16)26(30)34-25(18)24)31-13-23(29)28-12-15-6-7-19-21(10-15)33-14-32-19/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,28,29)
• InChIKey: BFABJZKERBHUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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)acetamide

登记号

• PubChem SID: 164270610
• PubChem CID: 4968079

理论计算性质

• Acid pKa: 13.661086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5678372
• LogD (pH = 7.4): 3.567837
• Log P: 3.5678372
• 摩尔折射率: 126.0635 cm^3
• 极化性: 49.07949 Å^3
• 极化表面积: 92.32 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