methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 389512
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19N5O2/c1-20(9-13-8-17-21(2)10-13)11-16-18-15(19-23-16)12-22-14-6-4-3-5-7-14/h3-8,10H,9,11-12H2,1-2H3
• InChIKey: LRWGAIDIBZBVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(phenoxymethyl)-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): 1.5222284
• LogD (pH = 7.4): 1.9512717
• Log P: 1.9607104
• 摩尔折射率: 98.6463 cm^3
• 极化性: 32.771584 Å^3
• 极化表面积: 69.21 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: 7
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.48
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7