2-{3-[2-(trifluoromethoxy)phenyl]phenoxy}acetamide

• ChemBase编号: 778206
• 分子式: C15H12F3NO3
• 平均质量: 311.2558896
• 单一同位素质量: 311.07692791
• SMILES: C(Oc1c(c2cc(OCC(=O)N)ccc2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)COc1cccc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H12F3NO3/c16-15(17,18)22-13-7-2-1-6-12(13)10-4-3-5-11(8-10)21-9-14(19)20/h1-8H,9H2,(H2,19,20)
• InChIKey: WRAMDQGRDTVKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(trifluoromethoxy)phenyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-(trifluoromethoxy)phenyl]phenoxy}acetamide
• 别名: 2-{[2'-(trifluoromethoxy)biphenyl-3-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.689645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5649521
• LogD (pH = 7.4): 3.5649521
• Log P: 3.5649521
• 摩尔折射率: 68.6345 cm^3
• 极化性: 28.580383 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.99
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 5