2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1-methyl-1H-indol-4-yl)acetamide

• ChemBase编号: 224642
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1c3ccn(c3ccc1)C)cc2)C)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H20N2O4/c1-13-14(2)22(26)28-20-11-15(7-8-16(13)20)27-12-21(25)23-18-5-4-6-19-17(18)9-10-24(19)3/h4-11H,12H2,1-3H3,(H,23,25)
• InChIKey: KBPLQTPYOGDXGN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280552
• PubChem CID: 52905171

理论计算性质

• Acid pKa: 12.136362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5553565
• LogD (pH = 7.4): 3.555349
• Log P: 3.5553567
• 摩尔折射率: 106.996 cm^3
• 极化性: 41.49307 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