2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide

• ChemBase编号: 749680
• 分子式: C17H23FN4O3
• 平均质量: 350.3879232
• 单一同位素质量: 350.17541884
• SMILES: n1c(onc1CCOC)CN(C(=O)C(c1c(F)cccc1)N(C)C)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C17H23FN4O3/c1-21(2)16(12-7-5-6-8-13(12)18)17(23)22(3)11-15-19-14(20-25-15)9-10-24-4/h5-8,16H,9-11H2,1-4H3
• InChIKey: DMDWUSQQMWWALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74367625
• LogD (pH = 7.4): 1.5821936
• Log P: 1.6161774
• 摩尔折射率: 92.5955 cm^3
• 极化性: 34.68958 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8