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

• ChemBase编号: 224610
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C23H22N2O5/c1-13-14-8-9-19(28-3)22(29-4)21(14)30-23(27)16(13)12-20(26)24-17-6-5-7-18-15(17)10-11-25(18)2/h5-11H,12H2,1-4H3,(H,24,26)
• InChIKey: CFAIMJZPRQUUCO-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-methyl-1H-indol-4-yl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide

登记号

• PubChem SID: 164280520
• PubChem CID: 52905133

理论计算性质

• Acid pKa: 10.924466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0440273
• LogD (pH = 7.4): 3.0438993
• Log P: 3.044029
• 摩尔折射率: 113.641 cm^3
• 极化性: 44.013374 Å^3
• 极化表面积: 78.79 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