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

• ChemBase编号: 658506
• 分子式: C20H16FN5O3
• 平均质量: 393.3711432
• 单一同位素质量: 393.12371762
• SMILES: n1c(onc1CNCc1c(n[nH]c1)c1ccc(cc1)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16FN5O3/c21-15-4-1-12(2-5-15)19-14(9-23-25-19)8-22-10-18-24-20(29-26-18)13-3-6-16-17(7-13)28-11-27-16/h1-7,9,22H,8,10-11H2,(H,23,25)
• InChIKey: BFDUACSQCGKNAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503483
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.535016
• LogD (pH = 7.4): 3.6729798
• Log P: 3.7505047
• 摩尔折射率: 113.5819 cm^3
• 极化性: 40.398006 Å^3
• 极化表面积: 98.09 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: 7
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.65
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 6