(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase编号: 197108
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-3-14-11-19(25)29-21-13(2)17(10-9-16(14)21)28-12-18(24)23-20(22(26)27)15-7-5-4-6-8-15/h4-11,20H,3,12H2,1-2H3,(H,23,24)(H,26,27)/t20-/m0/s1
• InChIKey: WTBPRYBJRCLLKP-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC传统名: (S)-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

登记号

• PubChem SID: 164253018
• PubChem CID: 1750385

理论计算性质

• Acid pKa: 3.34983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0567352
• LogD (pH = 7.4): -0.22286388
• Log P: 3.1922026
• 摩尔折射率: 105.182 cm^3
• 极化性: 40.53208 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds