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

• ChemBase编号: 225982
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCn1c2c(cc1)c(ccc2)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2C
• InChI: InChI=1S/C24H24N2O4/c1-15-5-4-6-21-18(15)9-11-26(21)12-10-25-23(27)14-20-16(2)19-8-7-17(29-3)13-22(19)30-24(20)28/h4-9,11,13H,10,12,14H2,1-3H3,(H,25,27)
• InChIKey: IKCXBSIZKDUVOL-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-[2-(4-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methylindol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164281892
• PubChem CID: 71691974

理论计算性质

• Acid pKa: 14.761322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.499274
• LogD (pH = 7.4): 3.499274
• Log P: 3.499274
• 摩尔折射率: 114.7496 cm^3
• 极化性: 45.19213 Å^3
• 极化表面积: 69.56 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