(2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase编号: 194686
• 分子式: C27H23NO6
• 平均质量: 457.47462
• 单一同位素质量: 457.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-17-21-13-12-20(15-23(21)34-27(32)22(17)14-18-8-4-2-5-9-18)33-16-24(29)28-25(26(30)31)19-10-6-3-7-11-19/h2-13,15,25H,14,16H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1
• InChIKey: DVBYJMDAOLXRQB-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC传统名: (S)-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

登记号

• PubChem SID: 164250596
• PubChem CID: 1748356

理论计算性质

• Acid pKa: 3.2317297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9607012
• LogD (pH = 7.4): 0.7684361
• Log P: 4.2081356
• 摩尔折射率: 124.5929 cm^3
• 极化性: 48.33149 Å^3
• 极化表面积: 101.93 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