2-amino-N-{2-[4-(trifluoromethoxy)phenyl]phenyl}acetamide

• ChemBase编号: 771139
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: C(Oc1ccc(c2c(NC(=O)CN)cccc2)cc1)(F)(F)F
• Canonical SMILES: NCC(=O)Nc1ccccc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c16-15(17,18)22-11-7-5-10(6-8-11)12-3-1-2-4-13(12)20-14(21)9-19/h1-8H,9,19H2,(H,20,21)
• InChIKey: PUQIHUJSFSYTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[4-(trifluoromethoxy)phenyl]phenyl}acetamide
• IUPAC传统名: 2-amino-N-{2-[4-(trifluoromethoxy)phenyl]phenyl}acetamide
• 别名: 2-amino-N-[4'-(trifluoromethoxy)biphenyl-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.928472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9921153
• LogD (pH = 7.4): 2.6865072
• Log P: 3.3651633
• 摩尔折射率: 72.4872 cm^3
• 极化性: 29.361792 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.56
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4