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

• ChemBase编号: 225634
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H18N2O4/c1-12-14-7-6-13(26-2)10-19(14)27-21(25)16(12)11-20(24)23-18-5-3-4-17-15(18)8-9-22-17/h3-10,22H,11H2,1-2H3,(H,23,24)
• InChIKey: RZQWONDARLWZFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281544
• PubChem CID: 71753415

理论计算性质

• Acid pKa: 10.940381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9780226
• LogD (pH = 7.4): 2.9778993
• Log P: 2.9780242
• 摩尔折射率: 102.2811 cm^3
• 极化性: 39.732197 Å^3
• 极化表面积: 80.42 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