2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase编号: 214126
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(CCc1ccccc1)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)CCc1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-13(8-9-15-6-4-3-5-7-15)23-20(26)12-17-14(2)21-18(25)10-16(24)11-19(21)28-22(17)27/h3-7,10-11,13,24-25H,8-9,12H2,1-2H3,(H,23,26)
• InChIKey: LBZAUJCRDQNSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164270036
• PubChem CID: 6221905

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.281097
• LogD (pH = 7.4): 2.97837
• Log P: 3.2865124
• 摩尔折射率: 105.5222 cm^3
• 极化性: 40.606915 Å^3
• 极化表面积: 95.86 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