N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 219574
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](c1ccccc1)CO)cc2)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H23NO6/c1-31-19-9-7-17(8-10-19)22-15-33-24-13-20(11-12-21(24)26(22)30)32-16-25(29)27-23(14-28)18-5-3-2-4-6-18/h2-13,15,23,28H,14,16H2,1H3,(H,27,29)/t23-/m1/s1
• InChIKey: PBMMRATYJWUDEE-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164275484
• PubChem CID: 16409474

理论计算性质

• Acid pKa: 12.197194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0110807
• LogD (pH = 7.4): 3.0110745
• Log P: 3.0110807
• 摩尔折射率: 122.0452 cm^3
• 极化性: 47.250416 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