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

• ChemBase编号: 681115
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C18H17FN4OS/c19-14-4-1-12(2-5-14)9-17-22-18(24-23-17)13-3-6-16(20-10-13)21-15-7-8-25-11-15/h1-6,10,15H,7-9,11H2,(H,20,21)
• InChIKey: RARBDCBIEVQCPU-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-(thiolan-3-yl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(thiolan-3-yl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-3-thienyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.722034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7359138
• LogD (pH = 7.4): 3.8488874
• Log P: 3.8505468
• 摩尔折射率: 109.4305 cm^3
• 极化性: 36.67828 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.97
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5