2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-methylbutyl)acetamide

• ChemBase编号: 214124
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C18H23NO4/c1-10(2)5-6-19-16(21)9-13-12(4)17-14(20)7-11(3)8-15(17)23-18(13)22/h7-8,10,20H,5-6,9H2,1-4H3,(H,19,21)
• InChIKey: KSJVKHYHKHWQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-methylbutyl)acetamide
• IUPAC传统名: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164270034
• PubChem CID: 6221903

理论计算性质

• Acid pKa: 7.661308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8371732
• LogD (pH = 7.4): 2.6519268
• Log P: 2.8401392
• 摩尔折射率: 88.6173 cm^3
• 极化性: 34.01545 Å^3
• 极化表面积: 75.63 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