N-(2H-1,3-benzodioxol-5-yl)-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: 214077
• 分子式: C26H25NO7
• 平均质量: 463.4792
• 单一同位素质量: 463.16310215
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2cc3c(OCO3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C26H25NO7/c1-26(2)9-8-17-19(34-26)11-21(23-15-4-3-5-16(15)25(29)33-24(17)23)30-12-22(28)27-14-6-7-18-20(10-14)32-13-31-18/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,27,28)
• InChIKey: SPERGNJFNGMYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-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-yl)-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: 164269987
• PubChem CID: 4869417

理论计算性质

• Acid pKa: 12.583235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8609324
• LogD (pH = 7.4): 3.8609297
• Log P: 3.8609326
• 摩尔折射率: 123.0093 cm^3
• 极化性: 47.236446 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4
• 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