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

• ChemBase编号: 490076
• 分子式: C17H16ClFN4O3
• 平均质量: 378.7853432
• 单一同位素质量: 378.08949629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H16ClFN4O3/c1-22(7-11-6-20-23(2)8-11)17(24)14-9-26-16(21-14)10-25-15-4-3-12(19)5-13(15)18/h3-6,8-9H,7,10H2,1-2H3
• InChIKey: ARMDKRHJWGIOLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.63
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1379478
• LogD (pH = 7.4): 2.138027
• Log P: 2.1380281
• 摩尔折射率: 104.2072 cm^3
• 极化性: 34.848064 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4