4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid

• ChemBase编号: 228325
• 分子式: C16H12F3NO4
• 平均质量: 339.2659896
• 单一同位素质量: 339.07184253
• SMILES: C(c1cc(NC(=O)COc2ccc(C(=O)O)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12F3NO4/c17-16(18,19)11-2-1-3-12(8-11)20-14(21)9-24-13-6-4-10(5-7-13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
• InChIKey: USYPGRJORUFEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• IUPAC传统名: 4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• 别名: 4-[(3-Trifluoromethyl-phenylcarbamoyl)-methoxy]-benzoic acid

登记号

• MDL号: MFCD03478323
• PubChem SID: 164284235
• PubChem CID: 3790288

理论计算性质

• Acid pKa: 4.3500495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.08544
• LogD (pH = 7.4): 0.33729136
• Log P: 3.2632911
• 摩尔折射率: 80.113 cm^3
• 极化性: 29.049002 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

理化性质

• 疏水性(logP): 3.974

产品相关信息

• 纯度: 95%