N-[(2-fluorophenyl)methyl]-2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)acetamide

• ChemBase编号: 508015
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(noc1CNCC(=O)NCc1c(F)cccc1)c1cc(ccc1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CNCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C19H19FN4O2/c1-13-5-4-7-14(9-13)19-23-18(26-24-19)12-21-11-17(25)22-10-15-6-2-3-8-16(15)20/h2-9,21H,10-12H2,1H3,(H,22,25)
• InChIKey: RFUQTYALSICEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)acetamide
• 别名: N-(2-fluorobenzyl)-2-({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 14.183271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5194266
• LogD (pH = 7.4): 3.1607087
• Log P: 3.1798592
• 摩尔折射率: 107.3339 cm^3
• 极化性: 36.834656 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7