5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 369545
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCc2nc(ccc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1cccc(n1)C
• InChI: InChI=1S/C22H21N5O2/c1-15-4-3-5-18(25-15)14-24-20-11-8-17(13-23-20)22-26-21(27-29-22)12-16-6-9-19(28-2)10-7-16/h3-11,13H,12,14H2,1-2H3,(H,23,24)
• InChIKey: VMSPBZUICBHNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.333735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6402748
• LogD (pH = 7.4): 3.766332
• Log P: 3.7681453
• 摩尔折射率: 122.4606 cm^3
• 极化性: 42.125984 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 3.19
• LOG S: -6.0
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6