N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 703402
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H19FN4O3/c1-10(17-11(2)22-23-12(17)3)20-18(24)14-8-26-16(21-14)9-25-15-7-5-4-6-13(15)19/h4-8,10H,9H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: PZFSKMMJJQCEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9314206
• LogD (pH = 7.4): 1.9340849
• Log P: 1.9341377
• 摩尔折射率: 93.4497 cm^3
• 极化性: 34.632313 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.22
• LOG S: -4.78
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6