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

• ChemBase编号: 747813
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1CN(Cc1ccc(n2cncc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C19H18N6O/c1-24(12-15-2-4-17(5-3-15)25-11-10-21-14-25)13-18-22-19(23-26-18)16-6-8-20-9-7-16/h2-11,14H,12-13H2,1H3
• InChIKey: BYTYRRCMSJKCSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27675065
• LogD (pH = 7.4): 2.233062
• Log P: 2.44079
• 摩尔折射率: 120.359 cm^3
• 极化性: 38.55029 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.15
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6