N-[(2,6-difluoro-3-methylphenyl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 435771
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C20H18F2N2O2/c1-13-7-10-17(21)16(19(13)22)12-23-20(25)18-11-15(24-26-18)9-8-14-5-3-2-4-6-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
• InChIKey: WNSJJXTWPKNBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.383549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2656846
• LogD (pH = 7.4): 4.265646
• Log P: 4.2656856
• 摩尔折射率: 95.3536 cm^3
• 极化性: 34.85568 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: 4.62
• LOG S: -6.38
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6