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-(thiophen-3-yl)ethyl]acetamide

• ChemBase编号: 216277
• 分子式: C25H27NO5S
• 平均质量: 453.55058
• 单一同位素质量: 453.16099397
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCc2cscc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCc1cscc1
• InChI: InChI=1S/C25H27NO5S/c1-25(2)9-6-18-19(31-25)12-20(22-16-4-3-5-17(16)24(28)30-23(18)22)29-13-21(27)26-10-7-15-8-11-32-14-15/h8,11-12,14H,3-7,9-10,13H2,1-2H3,(H,26,27)
• InChIKey: PFJJJLYEZMXWMN-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-(thiophen-3-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-(thiophen-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272187
• PubChem CID: 16406674

理论计算性质

• Acid pKa: 14.760172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0137067
• LogD (pH = 7.4): 4.0137067
• Log P: 4.0137067
• 摩尔折射率: 122.1574 cm^3
• 极化性: 47.096447 Å^3
• 极化表面积: 73.86 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