{[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 849146
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(nc(on1)CNCC1(c2ccc(cc2)F)COCC1)c1occc1
• Canonical SMILES: Fc1ccc(cc1)C1(CNCc2onc(n2)c2ccco2)COCC1
• InChI: InChI=1S/C18H18FN3O3/c19-14-5-3-13(4-6-14)18(7-9-23-12-18)11-20-10-16-21-17(22-25-16)15-2-1-8-24-15/h1-6,8,20H,7,9-12H2
• InChIKey: KTNHBNBTNFPVEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.73
• 极化表面积: 73.32 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61469793
• LogD (pH = 7.4): 2.2853384
• Log P: 2.7014692
• 摩尔折射率: 100.2991 cm^3
• 极化性: 34.35432 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6