N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 217867
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](Cc1ccccc1)CO)c1ccccc1
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C26H23NO6/c28-15-19(11-17-7-3-1-4-8-17)27-25(31)16-32-20-12-21(29)26-22(30)14-23(33-24(26)13-20)18-9-5-2-6-10-18/h1-10,12-14,19,28-29H,11,15-16H2,(H,27,31)/t19-/m1/s1
• InChIKey: XAQUBGPIXPDMML-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273777
• PubChem CID: 16407858

理论计算性质

• Acid pKa: 8.5487
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4332798
• LogD (pH = 7.4): 3.4041214
• Log P: 3.4336646
• 摩尔折射率: 123.5489 cm^3
• 极化性: 47.184357 Å^3
• 极化表面积: 105.09 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