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

• ChemBase编号: 365992
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H20F2N4O3/c1-4-25-12(3)15(11(2)23-25)9-22-19(26)18-8-14(28-24-18)10-27-13-5-6-16(20)17(21)7-13/h5-8H,4,9-10H2,1-3H3,(H,22,26)
• InChIKey: QFCGONQLGOGBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.070566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4082923
• LogD (pH = 7.4): 2.4102046
• Log P: 2.4102373
• 摩尔折射率: 110.495 cm^3
• 极化性: 36.153275 Å^3
• 极化表面积: 82.18 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: 2.79
• LOG S: -6.12
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6