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

• ChemBase编号: 368592
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c(noc1CCNC(=O)C(c1cc(F)ccc1)N(C)C)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCc1onc(n1)c1cccnc1)N(C)C
• InChI: InChI=1S/C19H20FN5O2/c1-25(2)17(13-5-3-7-15(20)11-13)19(26)22-10-8-16-23-18(24-27-16)14-6-4-9-21-12-14/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,22,26)
• InChIKey: KNBXXCZORJFPQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.226679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79432374
• LogD (pH = 7.4): 2.0990586
• Log P: 2.219733
• 摩尔折射率: 109.8752 cm^3
• 极化性: 37.875282 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: 2.35
• LOG S: -3.9
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7