5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 663258
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C20H16FN5O/c21-17-6-3-14(4-7-17)10-19-25-20(27-26-19)16-5-8-18(24-13-16)23-12-15-2-1-9-22-11-15/h1-9,11,13H,10,12H2,(H,23,24)
• InChIKey: YXOWPSYXTZMXRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.34968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5648794
• LogD (pH = 7.4): 3.748701
• Log P: 3.7513618
• 摩尔折射率: 112.1445 cm^3
• 极化性: 37.504047 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.69
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6