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

• ChemBase编号: 645481
• 分子式: C16H15FN4O3
• 平均质量: 330.3137032
• 单一同位素质量: 330.11281858
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H15FN4O3/c1-21-8-11(7-19-21)6-18-16(22)14-9-24-15(20-14)10-23-13-4-2-12(17)3-5-13/h2-5,7-9H,6,10H2,1H3,(H,18,22)
• InChIKey: DKZUJHSJVJVPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.098249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3102266
• LogD (pH = 7.4): 1.3102986
• Log P: 1.3103073
• 摩尔折射率: 94.5057 cm^3
• 极化性: 31.057335 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: 1.69
• LOG S: -4.28
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6