(2R)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase编号: 221205
• 分子式: C25H19NO7
• 平均质量: 445.42086
• 单一同位素质量: 445.11615195
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H](C(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H19NO7/c27-18-11-17(32-14-22(29)26-24(25(30)31)16-9-5-2-6-10-16)12-21-23(18)19(28)13-20(33-21)15-7-3-1-4-8-15/h1-13,24,27H,14H2,(H,26,29)(H,30,31)/t24-/m1/s1
• InChIKey: WPHGWZQFWCFHAO-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC传统名: (R)-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}(phenyl)acetic acid

登记号

• PubChem SID: 164277115
• PubChem CID: 42507351

理论计算性质

• Acid pKa: 2.9246473
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.93415844
• LogD (pH = 7.4): -0.047162075
• Log P: 3.465278
• 摩尔折射率: 118.6613 cm^3
• 极化性: 45.2613 Å^3
• 极化表面积: 122.16 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