3-acetyl-2-methyl-4-(3,4,5-trimethoxyphenyl)-5H-indeno[1,2-b]pyridin-5-one

• ChemBase编号: 190089
• 分子式: C24H21NO5
• 平均质量: 403.42724
• 单一同位素质量: 403.14197278
• SMILES: c12c(nc(c(c2c2cc(c(c(c2)OC)OC)OC)C(=O)C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c(C(=O)C)c(C)nc2c1C(=O)c1c2cccc1
• InChI: InChI=1S/C24H21NO5/c1-12-19(13(2)26)20(14-10-17(28-3)24(30-5)18(11-14)29-4)21-22(25-12)15-8-6-7-9-16(15)23(21)27/h6-11H,1-5H3
• InChIKey: MNKCCSJJDAUYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-2-methyl-4-(3,4,5-trimethoxyphenyl)-5H-indeno[1,2-b]pyridin-5-one
• IUPAC传统名: 3-acetyl-2-methyl-4-(3,4,5-trimethoxyphenyl)indeno[1,2-b]pyridin-5-one

登记号

• PubChem SID: 164245999
• PubChem CID: 1427342

理论计算性质

• Acid pKa: 15.502428
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1356153
• LogD (pH = 7.4): 3.1379557
• Log P: 3.1379855
• 摩尔折射率: 112.7029 cm^3
• 极化性: 45.742775 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 5
• 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