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

• ChemBase编号: 227644
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1c2c(n(cc2)C(C)C)ccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C25H26N2O5/c1-14(2)27-12-11-17-19(7-6-8-20(17)27)26-22(28)13-18-15(3)16-9-10-21(30-4)24(31-5)23(16)32-25(18)29/h6-12,14H,13H2,1-5H3,(H,26,28)
• InChIKey: WZVMMFZPSBXGQY-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-(propan-2-yl)-1H-indol-4-yl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-isopropylindol-4-yl)acetamide

登记号

• PubChem SID: 164283554
• PubChem CID: 71754769

理论计算性质

• Acid pKa: 10.924459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8174105
• LogD (pH = 7.4): 3.8172824
• Log P: 3.817412
• 摩尔折射率: 122.8084 cm^3
• 极化性: 47.696304 Å^3
• 极化表面积: 78.79 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