2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 214732
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C21H21NO6/c1-12-15-7-8-17(23)19(25)20(15)28-21(26)16(12)11-18(24)22-10-9-13-3-5-14(27-2)6-4-13/h3-8,23,25H,9-11H2,1-2H3,(H,22,24)
• InChIKey: AOKQSPXVBBKIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164270642
• PubChem CID: 6236283

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9162612
• LogD (pH = 7.4): 2.816409
• Log P: 2.9176974
• 摩尔折射率: 102.9656 cm^3
• 极化性: 39.46625 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