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

• ChemBase编号: 405541
• 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(Cc2nonc2C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H20N6O3/c1-13-17(24-29-23-13)12-26(2)19-9-6-15(11-21-19)20-22-18(25-28-20)10-14-4-7-16(27-3)8-5-14/h4-9,11H,10,12H2,1-3H3
• InChIKey: RBCCKCQSLVTAEO-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-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): 3.3148487
• LogD (pH = 7.4): 3.393051
• Log P: 3.3941495
• 摩尔折射率: 119.2229 cm^3
• 极化性: 40.01571 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: 2.95
• LOG S: -4.01
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6