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

• ChemBase编号: 785674
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(nc(on1)CCNC(=O)C(c1ccc(cc1)F)N(C)C)c1ncccc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H20FN5O2/c1-25(2)17(13-6-8-14(20)9-7-13)19(26)22-12-10-16-23-18(24-27-16)15-5-3-4-11-21-15/h3-9,11,17H,10,12H2,1-2H3,(H,22,26)
• InChIKey: NRVLQNVHZGLZOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0822856
• LogD (pH = 7.4): 2.4571044
• Log P: 2.606846
• 摩尔折射率: 109.5032 cm^3
• 极化性: 37.8832 Å^3
• 极化表面积: 84.15 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: 1.93
• LOG S: -3.54
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7