N-{2-[2-(trifluoromethoxy)phenyl]ethyl}oxane-2-carboxamide

• ChemBase编号: 483664
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C(Oc1c(CCNC(=O)C2OCCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCCO1)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c16-15(17,18)22-12-6-2-1-5-11(12)8-9-19-14(20)13-7-3-4-10-21-13/h1-2,5-6,13H,3-4,7-10H2,(H,19,20)
• InChIKey: OZQKIGZVTSLZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(trifluoromethoxy)phenyl]ethyl}oxane-2-carboxamide
• IUPAC传统名: N-{2-[2-(trifluoromethoxy)phenyl]ethyl}oxane-2-carboxamide
• 别名: N-{2-[2-(trifluoromethoxy)phenyl]ethyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.425344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5258346
• LogD (pH = 7.4): 3.525834
• Log P: 3.5258346
• 摩尔折射率: 70.1412 cm^3
• 极化性: 28.114393 Å^3
• 极化表面积: 47.56 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: 2.32
• LOG S: -3.5
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6