2-(oxolan-2-yl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid

• ChemBase编号: 14154
• 分子式: C15H16F3NO4
• 平均质量: 331.2870496
• 单一同位素质量: 331.10314266
• SMILES: C1(C(CC(=O)Nc2cc(ccc2)C(F)(F)F)C(=O)O)CCCO1
• Canonical SMILES: O=C(CC(C1CCCO1)C(=O)O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-13(20)8-11(14(21)22)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,20)(H,21,22)
• InChIKey: WGAHLUJFRZDFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-yl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid
• IUPAC传统名: 2-(oxolan-2-yl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}propanoic acid
• 别名: 2-(Tetrahydro-furan-2-yl)-N-(3-trifluoromethyl-phenyl)-succinamic acid

登记号

• MDL号: MFCD01933030
• PubChem SID: 160977461
• PubChem CID: 651092

理论计算性质

• Acid pKa: 4.1710677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9384688
• LogD (pH = 7.4): -0.76835907
• Log P: 2.2845736
• 摩尔折射率: 76.0996 cm^3
• 极化性: 28.054068 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 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