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

• ChemBase编号: 224719
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C22H20N2O4/c1-13-15-8-7-14(27-3)11-20(15)28-22(26)17(13)12-21(25)23-18-5-4-6-19-16(18)9-10-24(19)2/h4-11H,12H2,1-3H3,(H,23,25)
• InChIKey: QYZGBWYEMCBENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-methyl-1H-indol-4-yl)acetamide
• IUPAC传统名: 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide

登记号

• PubChem SID: 164280629
• PubChem CID: 52905239

理论计算性质

• Acid pKa: 10.940333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2016988
• LogD (pH = 7.4): 3.2015753
• Log P: 3.2017002
• 摩尔折射率: 107.1778 cm^3
• 极化性: 41.49364 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 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