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

• ChemBase编号: 213949
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H19NO6/c1-11-14-6-7-16(22)18(24)19(14)27-20(25)15(11)9-17(23)21-10-12-4-3-5-13(8-12)26-2/h3-8,22,24H,9-10H2,1-2H3,(H,21,23)
• InChIKey: NUAUSNANLDHQPW-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-[(3-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164269859
• PubChem CID: 6221859

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6276
• LogD (pH = 7.4): 2.5277479
• Log P: 2.6290362
• 摩尔折射率: 98.2106 cm^3
• 极化性: 37.629612 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