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

• ChemBase编号: 664532
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: n1c(onc1CNC(Cc1c(F)cccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1ccccc1F)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18FN3O3/c1-12(8-13-4-2-3-5-15(13)20)21-10-18-22-19(26-23-18)14-6-7-16-17(9-14)25-11-24-16/h2-7,9,12,21H,8,10-11H2,1H3
• InChIKey: CTFULFMOTPCHDN-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}[1-(2-fluorophenyl)propan-2-yl]amine
• IUPAC传统名: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[1-(2-fluorophenyl)propan-2-yl]amine
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(2-fluorophenyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.180485
• LogD (pH = 7.4): 3.776562
• Log P: 4.084091
• 摩尔折射率: 104.3041 cm^3
• 极化性: 36.2679 Å^3
• 极化表面积: 69.41 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: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.49
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 6