N-{[3-(3,4-difluorophenyl)phenyl]methyl}propanamide

• ChemBase编号: 537878
• 分子式: C16H15F2NO
• 平均质量: 275.2932064
• 单一同位素质量: 275.11217055
• SMILES: c1(cc(c(cc1)F)F)c1cc(CNC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)NCc1cccc(c1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H15F2NO/c1-2-16(20)19-10-11-4-3-5-12(8-11)13-6-7-14(17)15(18)9-13/h3-9H,2,10H2,1H3,(H,19,20)
• InChIKey: XQTNQODSNBZUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-difluorophenyl)phenyl]methyl}propanamide
• IUPAC传统名: N-{[3-(3,4-difluorophenyl)phenyl]methyl}propanamide
• 别名: N-[(3',4'-difluorobiphenyl-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.27312
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5510259
• LogD (pH = 7.4): 3.5510259
• Log P: 3.5510259
• 摩尔折射率: 74.1711 cm^3
• 极化性: 29.13779 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.69
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4