N-[1-(4-chlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 451009
• 分子式: C19H16ClFN2O2
• 平均质量: 358.7939432
• 单一同位素质量: 358.08843366
• SMILES: c1(C(=O)NC(c2ccc(cc2)Cl)C)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)NC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H16ClFN2O2/c1-12(14-4-6-15(20)7-5-14)22-19(24)18-11-17(23-25-18)10-13-2-8-16(21)9-3-13/h2-9,11-12H,10H2,1H3,(H,22,24)
• InChIKey: RZKMFBSDVUFBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-[1-(4-chlorophenyl)ethyl]-3-(4-fluorobenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.552846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1856127
• LogD (pH = 7.4): 4.1855865
• Log P: 4.1856136
• 摩尔折射率: 94.7186 cm^3
• 极化性: 35.353424 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.45
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5