5-(2-chloro-4-fluorophenoxymethyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 647470
• 分子式: C16H18ClFN2O4
• 平均质量: 356.7765232
• 单一同位素质量: 356.09391297
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)COc1ccc(cc1Cl)F)(C)C
• InChI: InChI=1S/C16H18ClFN2O4/c1-16(2,9-21)8-19-15(22)13-6-11(24-20-13)7-23-14-4-3-10(18)5-12(14)17/h3-6,21H,7-9H2,1-2H3,(H,19,22)
• InChIKey: JXFMUWYLAWSFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.172541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3730402
• LogD (pH = 7.4): 2.3730338
• Log P: 2.3730404
• 摩尔折射率: 86.9946 cm^3
• 极化性: 32.843643 Å^3
• 极化表面积: 84.59 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: 2.71
• LOG S: -4.64
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7