(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]propanamide

• ChemBase编号: 106279
• 分子式: C19H15F3N2O4
• 平均质量: 392.3286096
• 单一同位素质量: 392.09839163
• SMILES: N[C@@H](Cc1ccc(cc1)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: O=C([C@H](Cc1ccc(cc1)O)N)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O4/c20-19(21,22)14-9-17(26)28-16-8-11(3-6-13(14)16)24-18(27)15(23)7-10-1-4-12(25)5-2-10/h1-6,8-9,15,25H,7,23H2,(H,24,27)/t15-/m0/s1
• InChIKey: TVSLHTJUHPZQKM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]propanamide
• IUPAC传统名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
• 别名: Tyr-AFC; Y-AFC; L-Tyr-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105407
• PubChem CID: 25108501

理论计算性质

• Acid pKa: 9.518045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.27512786
• LogD (pH = 7.4): 1.9652982
• Log P: 2.5223317
• 摩尔折射率: 96.0796 cm^3
• 极化性: 35.30412 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true