N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 654004
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H20F2N4O3/c1-19(2,3)15-7-11(24-25-15)8-22-18(26)13-9-28-16(23-13)10-27-14-6-4-5-12(20)17(14)21/h4-7,9H,8,10H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: IAIBGHRXGVMULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.042344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.875745
• LogD (pH = 7.4): 2.875852
• Log P: 2.8758624
• 摩尔折射率: 97.5273 cm^3
• 极化性: 36.298542 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.68
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7