N-[(2,4-difluorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 368668
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C20H18F2N2O2/c1-13(14-5-3-2-4-6-14)9-17-11-19(26-24-17)20(25)23-12-15-7-8-16(21)10-18(15)22/h2-8,10-11,13H,9,12H2,1H3,(H,23,25)
• InChIKey: IJZBWAULBQATNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(2,4-difluorobenzyl)-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.362334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0392823
• LogD (pH = 7.4): 4.0392413
• Log P: 4.0392833
• 摩尔折射率: 94.861 cm^3
• 极化性: 34.927166 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.22
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6