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

• ChemBase编号: 225760
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1c3ccn(c3ccc1)CCOC)cc2)C)C
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H24N2O5/c1-15-16(2)24(28)31-22-13-17(7-8-18(15)22)30-14-23(27)25-20-5-4-6-21-19(20)9-10-26(21)11-12-29-3/h4-10,13H,11-12,14H2,1-3H3,(H,25,27)
• InChIKey: CEMPCPSWGZYCQN-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-(2-methoxyethyl)-1H-indol-4-yl]acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-[1-(2-methoxyethyl)indol-4-yl]acetamide

登记号

• PubChem SID: 164281670
• PubChem CID: 71753533

理论计算性质

• Acid pKa: 12.136071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5083811
• LogD (pH = 7.4): 3.5083735
• Log P: 3.5083811
• 摩尔折射率: 118.0395 cm^3
• 极化性: 45.866596 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 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