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

• ChemBase编号: 567693
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H22FN3O2/c1-12(2)20(8-9-21-3)11-16-18-15(19-22-16)10-13-6-4-5-7-14(13)17/h4-7,12H,8-11H2,1-3H3
• InChIKey: DFVMWESFRCTEAF-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-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5820984
• LogD (pH = 7.4): 2.8785677
• Log P: 2.998304
• 摩尔折射率: 84.3174 cm^3
• 极化性: 31.586908 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6