3-[(4-fluorophenyl)methyl]-N-[2-(pyrazin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 516029
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCCc1cnccn1
• InChI: InChI=1S/C17H17FN4O2/c18-13-3-1-12(2-4-13)9-15-10-16(24-22-15)17(23)21-6-5-14-11-19-7-8-20-14/h1-4,7-8,11,16H,5-6,9-10H2,(H,21,23)
• InChIKey: BEHUKEBXOGBMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-[2-(pyrazin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-[2-(pyrazin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-[2-(2-pyrazinyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.891984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1225333
• LogD (pH = 7.4): 1.1233789
• Log P: 1.1233897
• 摩尔折射率: 84.6022 cm^3
• 极化性: 32.627266 Å^3
• 极化表面积: 76.47 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.31
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 6