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

• ChemBase编号: 406903
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(C2CCOCC2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(C1CCOCC1)C
• InChI: InChI=1S/C20H22N4O3/c1-24(16-9-11-26-12-10-16)18-8-5-15(13-21-18)20-22-19(23-27-20)14-3-6-17(25-2)7-4-14/h3-8,13,16H,9-12H2,1-2H3
• InChIKey: QZPDUCGWYULSDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4296584
• LogD (pH = 7.4): 3.5123088
• Log P: 3.5134766
• 摩尔折射率: 124.7107 cm^3
• 极化性: 39.762638 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4