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

• ChemBase编号: 213690
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C21H21NO6/c1-12-16(21(26)28-18-10-14(23)9-17(24)20(12)18)11-19(25)22-8-7-13-3-5-15(27-2)6-4-13/h3-6,9-10,23-24H,7-8,11H2,1-2H3,(H,22,25)
• InChIKey: VRCMYWNFIXCHAX-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-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164269600
• PubChem CID: 6221815

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2622821
• LogD (pH = 7.4): 1.9595551
• Log P: 2.2676976
• 摩尔折射率: 102.9656 cm^3
• 极化性: 39.46464 Å^3
• 极化表面积: 105.09 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