N-(4-acetamidophenyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 219887
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H20N2O5/c1-12-17-8-7-16(25)11-19(17)28-21(27)18(12)9-10-20(26)23-15-5-3-14(4-6-15)22-13(2)24/h3-8,11,25H,9-10H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: REPMYBFEARQMLO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275797
• PubChem CID: 6225981

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4133673
• LogD (pH = 7.4): 2.2642787
• Log P: 2.4156473
• 摩尔折射率: 106.1763 cm^3
• 极化性: 39.359688 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5
• 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