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

• ChemBase编号: 624463
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CN(CCc1cn(nc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CCc1cnn(c1)C
• InChI: InChI=1S/C17H19N5O3/c1-21(6-5-12-8-18-22(2)9-12)10-16-19-17(20-25-16)13-3-4-14-15(7-13)24-11-23-14/h3-4,7-9H,5-6,10-11H2,1-2H3
• InChIKey: CAJFBJRBCOHQCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28213465
• LogD (pH = 7.4): 1.9231739
• Log P: 2.2773087
• 摩尔折射率: 113.9928 cm^3
• 极化性: 35.18021 Å^3
• 极化表面积: 78.44 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: 8
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.66
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6