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

• ChemBase编号: 442129
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C20H20N6O3/c1-13-23-24-19(28-13)12-26(2)18-9-6-15(11-21-18)20-22-17(25-29-20)10-14-4-7-16(27-3)8-5-14/h4-9,11H,10,12H2,1-3H3
• InChIKey: LOCPBNVRIZERMX-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5047665
• LogD (pH = 7.4): 2.5796673
• Log P: 2.5807152
• 摩尔折射率: 119.4763 cm^3
• 极化性: 40.011917 Å^3
• 极化表面积: 103.2 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: 8
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.42
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6