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

• ChemBase编号: 858074
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C17H17FN4O3/c1-11-12(8-22(2)21-11)7-19-17(23)15-9-25-16(20-15)10-24-14-5-3-4-13(18)6-14/h3-6,8-9H,7,10H2,1-2H3,(H,19,23)
• InChIKey: PAGPDDFSCCFNQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.092556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4409693
• LogD (pH = 7.4): 1.4416608
• Log P: 1.4416775
• 摩尔折射率: 99.0972 cm^3
• 极化性: 32.80546 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.64
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6