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

• ChemBase编号: 213862
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C20H19NO6/c1-11-15(20(25)27-17-8-13(22)7-16(23)19(11)17)9-18(24)21-10-12-4-3-5-14(6-12)26-2/h3-8,22-23H,9-10H2,1-2H3,(H,21,24)
• InChIKey: ITMNKQPRLULCQZ-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-[(3-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164269772
• PubChem CID: 6221841

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9736209
• LogD (pH = 7.4): 1.6708939
• Log P: 1.9790362
• 摩尔折射率: 98.2106 cm^3
• 极化性: 37.62801 Å^3
• 极化表面积: 105.09 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