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

• ChemBase编号: 373329
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: c1(ncnn1C)C(NCc1nc(no1)Cc1c(F)cccc1)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NCc1onc(n1)Cc1ccccc1F)C
• InChI: InChI=1S/C17H21FN6O/c1-11(2)16(17-20-10-21-24(17)3)19-9-15-22-14(23-25-15)8-12-6-4-5-7-13(12)18/h4-7,10-11,16,19H,8-9H2,1-3H3
• InChIKey: RVUJPJUBVPBUKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.715038
• LogD (pH = 7.4): 2.8545704
• Log P: 2.8566737
• 摩尔折射率: 104.3184 cm^3
• 极化性: 34.51734 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.55
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7