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

• ChemBase编号: 213583
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)CCc1ccccc1
• InChI: InChI=1S/C23H25NO4/c1-15(8-9-17-6-4-3-5-7-17)24-22(26)13-12-20-16(2)19-11-10-18(25)14-21(19)28-23(20)27/h3-7,10-11,14-15,25H,8-9,12-13H2,1-2H3,(H,24,26)
• InChIKey: KDDVIRTWEQBILB-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-(4-phenylbutan-2-yl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)propanamide

登记号

• PubChem SID: 164269493
• PubChem CID: 6221755

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.032365
• LogD (pH = 7.4): 3.8832781
• Log P: 4.0346465
• 摩尔折射率: 108.1423 cm^3
• 极化性: 41.834713 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 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