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

• ChemBase编号: 315972
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1CC)CNC(=O)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: CCc1noc(n1)CNC(=O)c1cccc(c1)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2/c1-2-17-23-18(26-24-17)12-22-19(25)14-4-3-5-16(10-14)21-11-13-6-8-15(20)9-7-13/h3-10,21H,2,11-12H2,1H3,(H,22,25)
• InChIKey: WIOYUZKNCDWYRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2876759
• LogD (pH = 7.4): 3.2894938
• Log P: 3.289517
• 摩尔折射率: 98.8629 cm^3
• 极化性: 35.58127 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.85
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7