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

• ChemBase编号: 220063
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)OC
• InChI: InChI=1S/C21H21NO6/c1-12-15-6-4-13(23)10-19(15)28-21(25)16(12)7-9-20(24)22-17-11-14(26-2)5-8-18(17)27-3/h4-6,8,10-11,23H,7,9H2,1-3H3,(H,22,24)
• InChIKey: OQAWRSLTVFVTOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275973
• PubChem CID: 6226159

理论计算性质

• Acid pKa: 7.775952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8603144
• LogD (pH = 7.4): 2.7112198
• Log P: 2.8625944
• 摩尔折射率: 104.2397 cm^3
• 极化性: 39.52306 Å^3
• 极化表面积: 94.09 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