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

• ChemBase编号: 197815
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H21NO6/c1-3-14-11-19(24)29-18-12-16(9-10-17(14)18)28-13(2)21(25)23-20(22(26)27)15-7-5-4-6-8-15/h4-13,20H,3H2,1-2H3,(H,23,25)(H,26,27)/t13?,20-/m0/s1
• InChIKey: WXRJBUAEMUEPGE-JDOQCHFPSA-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]propanamido}-2-phenylacetic acid
• IUPAC传统名: (S)-{2-[(4-ethyl-2-oxochromen-7-yl)oxy]propanamido}(phenyl)acetic acid

登记号

• PubChem SID: 164253725
• PubChem CID: 16399041

理论计算性质

• Acid pKa: 3.3098624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0740535
• LogD (pH = 7.4): -0.1764559
• Log P: 3.2475452
• 摩尔折射率: 104.6347 cm^3
• 极化性: 40.604862 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: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds