3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-[(4-fluorophenyl)methyl]aniline

• ChemBase编号: 619070
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1c(onc1CN(C)C)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: CN(Cc1noc(n1)c1cccc(c1)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O/c1-23(2)12-17-21-18(24-22-17)14-4-3-5-16(10-14)20-11-13-6-8-15(19)9-7-13/h3-10,20H,11-12H2,1-2H3
• InChIKey: ZNVUVMHZNVEGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-[(4-fluorophenyl)methyl]aniline
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-[(4-fluorophenyl)methyl]aniline
• 别名: (3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}phenyl)(4-fluorobenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6798427
• LogD (pH = 7.4): 3.630582
• Log P: 3.676767
• 摩尔折射率: 104.8519 cm^3
• 极化性: 34.98754 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.36
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6