4-(4-chlorophenyl)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}butanamide

• ChemBase编号: 347906
• 分子式: C20H18ClFN2O2
• 平均质量: 372.8205232
• 单一同位素质量: 372.10408373
• SMILES: n1c(cc(o1)CNC(=O)CCCc1ccc(Cl)cc1)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1onc(c1)c1ccc(cc1)F)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClFN2O2/c21-16-8-4-14(5-9-16)2-1-3-20(25)23-13-18-12-19(24-26-18)15-6-10-17(22)11-7-15/h4-12H,1-3,13H2,(H,23,25)
• InChIKey: BPWZLHUIOTUAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-{[3-(4-fluorophenyl)-5-isoxazolyl]methyl}butanamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.705704
• Log P: 4.7057066
• 摩尔折射率: 99.004 cm^3
• 极化性: 38.78648 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.560937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.705706

Provided by Chembridge

• Log P: 3.36
• LOG S: -4.79
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1