5-(2-chloro-4-fluorophenoxymethyl)-N-[(2-methylphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 318750
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCc1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H16ClFN2O3/c1-12-4-2-3-5-13(12)10-22-19(24)17-9-15(26-23-17)11-25-18-7-6-14(21)8-16(18)20/h2-9H,10-11H2,1H3,(H,22,24)
• InChIKey: LZNAAGHXPOKODC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.166399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.269402
• LogD (pH = 7.4): 4.2693954
• Log P: 4.269402
• 摩尔折射率: 96.7314 cm^3
• 极化性: 36.099056 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.21
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6