3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-5-yl)propanamide

• ChemBase编号: 217864
• 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)O)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H18N2O4/c1-12-16-4-3-15(24)11-19(16)27-21(26)17(12)5-7-20(25)23-14-2-6-18-13(10-14)8-9-22-18/h2-4,6,8-11,22,24H,5,7H2,1H3,(H,23,25)
• InChIKey: HLMVNPITNKKYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-5-yl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(1H-indol-5-yl)propanamide

登记号

• PubChem SID: 164273774
• PubChem CID: 16407855

理论计算性质

• Acid pKa: 7.7759666
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.274419
• LogD (pH = 7.4): 3.1253302
• Log P: 3.2766988
• 摩尔折射率: 102.3998 cm^3
• 极化性: 39.657352 Å^3
• 极化表面积: 91.42 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