5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-4-yl)pyridin-2-amine

• ChemBase编号: 572016
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1c1cnc(NC2CCOCC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NC1CCOCC1
• InChI: InChI=1S/C19H20N4O2/c1-13-4-2-3-5-16(13)18-22-19(25-23-18)14-6-7-17(20-12-14)21-15-8-10-24-11-9-15/h2-7,12,15H,8-11H2,1H3,(H,20,21)
• InChIKey: SMLRDCNQEZAHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-4-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-4-yl)pyridin-2-amine
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.103262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4479668
• LogD (pH = 7.4): 3.5619006
• Log P: 3.5635762
• 摩尔折射率: 119.0539 cm^3
• 极化性: 37.170517 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.82
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4