ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 563919
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cn(nc1C)CC=C)CC
• InChI: InChI=1S/C15H23N5O2/c1-5-7-20-9-13(12(3)17-20)8-19(6-2)10-15-16-14(11-21-4)18-22-15/h5,9H,1,6-8,10-11H2,2-4H3
• InChIKey: RGKCEOFCCOAPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86094505
• LogD (pH = 7.4): 1.505063
• Log P: 1.5243608
• 摩尔折射率: 97.6404 cm^3
• 极化性: 32.163185 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.86
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9