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

• ChemBase编号: 364752
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(onc1COC)c1cnc(N(CCC2CCOCC2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C17H24N4O3/c1-21(8-5-13-6-9-23-10-7-13)16-4-3-14(11-18-16)17-19-15(12-22-2)20-24-17/h3-4,11,13H,5-10,12H2,1-2H3
• InChIKey: KCZCVVOHONKUBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3218305
• LogD (pH = 7.4): 2.4109359
• Log P: 2.4122052
• 摩尔折射率: 103.4102 cm^3
• 极化性: 35.04613 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.38
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6