2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase编号: 214198
• 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)NCC(c1ccccc1)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H19NO6/c1-11-14(20(26)27-17-8-13(22)7-15(23)19(11)17)9-18(25)21-10-16(24)12-5-3-2-4-6-12/h2-8,16,22-24H,9-10H2,1H3,(H,21,25)
• InChIKey: QFWZONPIXDBMRS-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-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164270108
• PubChem CID: 6221916

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.5009573
• LogD (pH = 7.4): 1.1982301
• Log P: 1.5063726
• 摩尔折射率: 97.7099 cm^3
• 极化性: 37.57176 Å^3
• 极化表面积: 116.09 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