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

• ChemBase编号: 106277
• 分子式: C19H15F3N2O3
• 平均质量: 376.3292096
• 单一同位素质量: 376.10347701
• SMILES: N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)14-10-17(25)27-16-9-12(6-7-13(14)16)24-18(26)15(23)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8,23H2,(H,24,26)/t15-/m0/s1
• InChIKey: RLUQOJGOTWDZKP-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162105379
• PubChem CID: 25108499

理论计算性质

• Acid pKa: 12.80006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59721464
• LogD (pH = 7.4): 2.291266
• Log P: 2.9858525
• 摩尔折射率: 94.0987 cm^3
• 极化性: 34.63071 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true