2-{4-[(4-fluorophenyl)methyl]phenyl}-2-methylpropanamide

• ChemBase编号: 341376
• 分子式: C17H18FNO
• 平均质量: 271.3293232
• 单一同位素质量: 271.13724242
• SMILES: C(C(=O)N)(c1ccc(Cc2ccc(F)cc2)cc1)(C)C
• Canonical SMILES: NC(=O)C(c1ccc(cc1)Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C17H18FNO/c1-17(2,16(19)20)14-7-3-12(4-8-14)11-13-5-9-15(18)10-6-13/h3-10H,11H2,1-2H3,(H2,19,20)
• InChIKey: GLFJDUVSZXGSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]phenyl}-2-methylpropanamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]phenyl}-2-methylpropanamide
• 别名: 2-[4-(4-fluorobenzyl)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.170456
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.137548
• LogD (pH = 7.4): 4.137548
• Log P: 4.137548
• 摩尔折射率: 78.2169 cm^3
• 极化性: 29.903584 Å^3
• 极化表面积: 43.09 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: 3.19
• LOG S: -3.9
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4