2-{phenyl[({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino}acetic acid

• ChemBase编号: 36349
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(c1cc(CNC(=O)CN(CC(=O)O)c2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)14-6-4-5-13(9-14)10-22-16(24)11-23(12-17(25)26)15-7-2-1-3-8-15/h1-9H,10-12H2,(H,22,24)(H,25,26)
• InChIKey: JYSLYBCVUJAZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{phenyl[({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino}acetic acid
• IUPAC传统名: {phenyl[({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino}acetic acid
• 别名: [(2-Oxo-2-{[3-(trifluoromethyl)benzyl]amino}-ethyl)(phenyl)amino]acetic acid

登记号

• MDL号: MFCD12027638
• PubChem SID: 160999656
• PubChem CID: 25220022

理论计算性质

• Acid pKa: 4.095018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6378132
• LogD (pH = 7.4): -0.04575286
• Log P: 3.0563114
• 摩尔折射率: 89.961 cm^3
• 极化性: 33.127155 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false