2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

• ChemBase编号: 220242
• 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)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H19NO6/c1-11-13-7-8-16(23)18(25)19(13)27-20(26)14(11)9-17(24)21-15(10-22)12-5-3-2-4-6-12/h2-8,15,22-23,25H,9-10H2,1H3,(H,21,24)/t15-/m1/s1
• InChIKey: VNUWQRHXXCVKAY-OAHLLOKOSA-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-[(1S)-2-hydroxy-1-phenylethyl]acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

登记号

• PubChem SID: 164276152
• PubChem CID: 17572065

理论计算性质

• Acid pKa: 7.97676
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.1549363
• LogD (pH = 7.4): 2.0550826
• Log P: 2.1563725
• 摩尔折射率: 97.7099 cm^3
• 极化性: 37.574863 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