N-{3-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetamide

• ChemBase编号: 820040
• 分子式: C15H15FN2O
• 平均质量: 258.2908032
• 单一同位素质量: 258.11684133
• SMILES: c1(c2cc(NC(=O)C)ccc2)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1cccc(c1)NC(=O)C)F
• InChI: InChI=1S/C15H15FN2O/c1-10(19)18-13-4-2-3-12(8-13)14-7-11(9-17)5-6-15(14)16/h2-8H,9,17H2,1H3,(H,18,19)
• InChIKey: SQDIYVHNYXAVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetamide
• IUPAC传统名: N-{3-[5-(aminomethyl)-2-fluorophenyl]phenyl}acetamide
• 别名: N-[5'-(aminomethyl)-2'-fluorobiphenyl-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.18275
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.85238725
• LogD (pH = 7.4): 0.15167451
• Log P: 2.126652
• 摩尔折射率: 74.747 cm^3
• 极化性: 29.175577 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.96
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3