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

• ChemBase编号: 216822
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H23NO6/c1-13-15-9-10-18(27-2)21(28-3)20(15)29-22(26)16(13)11-19(25)23-17(12-24)14-7-5-4-6-8-14/h4-10,17,24H,11-12H2,1-3H3,(H,23,25)/t17-/m1/s1
• InChIKey: SDRTYZWODKSVJH-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

登记号

• PubChem SID: 164272732
• PubChem CID: 8016368

理论计算性质

• Acid pKa: 12.740984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7981607
• LogD (pH = 7.4): 1.798159
• Log P: 1.7981607
• 摩尔折射率: 106.6745 cm^3
• 极化性: 41.385204 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7
• 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