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

• ChemBase编号: 362989
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1nc(on1)c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H18FN3O3/c1-18(2)11-19(18,12-5-7-13(20)8-6-12)17(24)21-10-15-22-16(26-23-15)14-4-3-9-25-14/h3-9H,10-11H2,1-2H3,(H,21,24)
• InChIKey: SRQXOMPYBJGDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.949568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6587725
• LogD (pH = 7.4): 3.6587613
• Log P: 3.6587725
• 摩尔折射率: 102.8298 cm^3
• 极化性: 35.27696 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.14
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5