2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]acetamide

• ChemBase编号: 225570
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C25H26N2O6/c1-15-16-8-9-21(31-3)24(32-4)23(16)33-25(29)18(15)14-22(28)26-19-6-5-7-20-17(19)10-11-27(20)12-13-30-2/h5-11H,12-14H2,1-4H3,(H,26,28)
• InChIKey: QPOZQAMYYTUUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[1-(2-methoxyethyl)indol-4-yl]acetamide

登记号

• PubChem SID: 164281480
• PubChem CID: 71753355

理论计算性质

• Acid pKa: 10.924461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.997052
• LogD (pH = 7.4): 2.996924
• Log P: 2.9970536
• 摩尔折射率: 124.6845 cm^3
• 极化性: 48.391876 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 8
• 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