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

• ChemBase编号: 708053
• 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(c(F)ccc1)F
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C20H18F2N2O2/c1-13(14-6-3-2-4-7-14)10-16-11-18(26-24-16)20(25)23-12-15-8-5-9-17(21)19(15)22/h2-9,11,13H,10,12H2,1H3,(H,23,25)
• InChIKey: JDDDOYSENLTWNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.333229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0392823
• LogD (pH = 7.4): 4.0392385
• Log P: 4.0392833
• 摩尔折射率: 94.861 cm^3
• 极化性: 34.92506 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: 4.45
• LOG S: -6.99
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6