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

• ChemBase编号: 195160
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)c1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-2-13-10-19(24)28-17-11-15(8-9-16(13)17)27-12-18(23)22-20(21(25)26)14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3,(H,22,23)(H,25,26)/t20-/m0/s1
• InChIKey: ZJYSGPVQOPXGFH-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251070
• PubChem CID: 1798809

理论计算性质

• Acid pKa: 3.2335076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4330228
• LogD (pH = 7.4): -0.7605858
• Log P: 2.678781
• 摩尔折射率: 100.1408 cm^3
• 极化性: 38.770412 Å^3
• 极化表面积: 101.93 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