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

• ChemBase编号: 384756
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c(noc1CN(C(=O)C(c1cc(F)ccc1)N(C)C)C)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N(Cc1onc(n1)c1ccncc1)C)N(C)C
• InChI: InChI=1S/C19H20FN5O2/c1-24(2)17(14-5-4-6-15(20)11-14)19(26)25(3)12-16-22-18(23-27-16)13-7-9-21-10-8-13/h4-11,17H,12H2,1-3H3
• InChIKey: JOQJTZMHGRYBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7982492
• LogD (pH = 7.4): 2.1317618
• Log P: 2.2645395
• 摩尔折射率: 110.0725 cm^3
• 极化性: 37.873043 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 2.68
• LOG S: -4.18
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6