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

• ChemBase编号: 619867
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: C1(CC1)(C(=O)NCc1nc(no1)c1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15FN4O2/c19-14-5-3-13(4-6-14)18(7-8-18)17(24)21-11-15-22-16(23-25-15)12-2-1-9-20-10-12/h1-6,9-10H,7-8,11H2,(H,21,24)
• InChIKey: KUHHMYQIWCKICS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.758312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.694519
• LogD (pH = 7.4): 2.7002044
• Log P: 2.7002952
• 摩尔折射率: 99.3841 cm^3
• 极化性: 33.794704 Å^3
• 极化表面积: 80.91 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: 2.17
• LOG S: -3.52
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5