N-[(1S)-2-hydroxy-1-phenylethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 220901
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)N[C@@H](c2ccccc2)CO)cc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)COc1ccc(cc1)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C26H23NO6/c1-31-23-9-5-8-19-14-21(26(30)33-25(19)23)17-10-12-20(13-11-17)32-16-24(29)27-22(15-28)18-6-3-2-4-7-18/h2-14,22,28H,15-16H2,1H3,(H,27,29)/t22-/m1/s1
• InChIKey: JYSSZIWYJNLSFR-JOCHJYFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276811
• PubChem CID: 42506991

理论计算性质

• Acid pKa: 12.3753195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1249597
• LogD (pH = 7.4): 3.1249557
• Log P: 3.1249597
• 摩尔折射率: 122.3057 cm^3
• 极化性: 47.340385 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 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