1-(2-fluorophenyl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 602093
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C1(CC1)(C(=O)NCCc1nc(no1)C(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C17H20FN3O2/c1-11(2)15-20-14(23-21-15)7-10-19-16(22)17(8-9-17)12-5-3-4-6-13(12)18/h3-6,11H,7-10H2,1-2H3,(H,19,22)
• InChIKey: ZDFCAQWVKOIIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.95624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4671345
• LogD (pH = 7.4): 3.4671342
• Log P: 3.4671345
• 摩尔折射率: 84.6551 cm^3
• 极化性: 31.715893 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.88
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6