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

• ChemBase编号: 385071
• 分子式: C21H18FN5O3
• 平均质量: 407.3977232
• 单一同位素质量: 407.13936768
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1ccc(cc1)F)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccc(cc1)F)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18FN5O3/c1-26(10-14-9-23-27(11-14)17-5-3-16(22)4-6-17)12-20-24-21(25-30-20)15-2-7-18-19(8-15)29-13-28-18/h2-9,11H,10,12-13H2,1H3
• InChIKey: OXAXCLHPTIPQGD-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}({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.997119
• LogD (pH = 7.4): 3.7730901
• Log P: 3.8015559
• 摩尔折射率: 118.9125 cm^3
• 极化性: 41.571503 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: 3.25
• LOG S: -3.24
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6