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

• ChemBase编号: 515899
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(noc1CN(Cc1ccc(cc1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H18N4O/c1-13-6-8-14(9-7-13)11-21(2)12-16-19-17(20-22-16)15-5-3-4-10-18-15/h3-10H,11-12H2,1-2H3
• InChIKey: VPLDBZGHSCCGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0446668
• LogD (pH = 7.4): 3.4584763
• Log P: 3.6263366
• 摩尔折射率: 97.0798 cm^3
• 极化性: 33.241768 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.33
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5