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-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 216480
• 分子式: C30H32N2O6
• 平均质量: 516.58488
• 单一同位素质量: 516.22603675
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCc2c3c([nH]c2)ccc(c3)OC)OC(CC1)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc3OC(C)(C)CCc3c3c1c1CCCc1c(=O)o3)c[nH]2
• InChI: InChI=1S/C30H32N2O6/c1-30(2)11-9-21-24(38-30)14-25(27-19-5-4-6-20(19)29(34)37-28(21)27)36-16-26(33)31-12-10-17-15-32-23-8-7-18(35-3)13-22(17)23/h7-8,13-15,32H,4-6,9-12,16H2,1-3H3,(H,31,33)
• InChIKey: URUMGZUUWOSEFC-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-(5-methoxy-1H-indol-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-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272390
• PubChem CID: 16406800

理论计算性质

• Acid pKa: 14.859124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1743555
• LogD (pH = 7.4): 4.1743555
• Log P: 4.1743555
• 摩尔折射率: 142.6013 cm^3
• 极化性: 56.13358 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds