2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 213749
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C21H21NO5/c1-12-8-17(23)20-13(2)16(21(25)27-18(20)9-12)10-19(24)22-11-14-4-6-15(26-3)7-5-14/h4-9,23H,10-11H2,1-3H3,(H,22,24)
• InChIKey: ODTQJFJBVBZSOM-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164269659
• PubChem CID: 6221827

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.793057
• LogD (pH = 7.4): 2.6078103
• Log P: 2.796023
• 摩尔折射率: 101.2709 cm^3
• 极化性: 38.76061 Å^3
• 极化表面积: 84.86 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