2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 216727
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc(O)c3c(c1)OC(CC3=O)(C)C)c[nH]2
• InChI: InChI=1S/C24H26N2O6/c1-24(2)11-20(28)23-19(27)9-16(10-21(23)32-24)31-13-22(29)25-7-6-14-12-26-18-5-4-15(30-3)8-17(14)18/h4-5,8-10,12,26-27H,6-7,11,13H2,1-3H3,(H,25,29)
• InChIKey: MVMBLGPDEDQNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272637
• PubChem CID: 16406953

理论计算性质

• Acid pKa: 9.876401
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0464027
• LogD (pH = 7.4): 3.0449848
• Log P: 3.0464208
• 摩尔折射率: 118.2862 cm^3
• 极化性: 46.709797 Å^3
• 极化表面积: 109.88 Å^2
• 可自由旋转的化学键: 7
• 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