2-(4-fluorophenoxymethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 396840
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1ccc(cc1)F)Cc1cnccn1
• InChI: InChI=1S/C18H17FN4O3/c1-12(8-14-9-20-6-7-21-14)22-18(24)16-10-26-17(23-16)11-25-15-4-2-13(19)3-5-15/h2-7,9-10,12H,8,11H2,1H3,(H,22,24)
• InChIKey: FEELNHOFPNVYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1821576
• LogD (pH = 7.4): 1.1821575
• Log P: 1.182162
• 摩尔折射率: 89.8845 cm^3
• 极化性: 34.344673 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.81
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7