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

• ChemBase编号: 444292
• 分子式: C17H14FN5O2
• 平均质量: 339.3237632
• 单一同位素质量: 339.11315293
• SMILES: c1(nc(on1)CNC(=O)C1(CC1)c1ccc(cc1)F)c1ncccn1
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H14FN5O2/c18-12-4-2-11(3-5-12)17(6-7-17)16(24)21-10-13-22-15(23-25-13)14-19-8-1-9-20-14/h1-5,8-9H,6-7,10H2,(H,21,24)
• InChIKey: CMXFIGOWUUJVFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7069168
• LogD (pH = 7.4): 2.7068968
• Log P: 2.706917
• 摩尔折射率: 108.4802 cm^3
• 极化性: 32.322254 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5