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

• ChemBase编号: 323833
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-17-4-2-3-5-18(17)26-11-14-9-16(23-27-14)19(24)22-10-12-6-7-13(20)8-15(12)21/h2-9H,10-11H2,1H3,(H,22,24)
• InChIKey: JZCKCVHCALWFFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.072684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1369665
• LogD (pH = 7.4): 3.1369584
• Log P: 3.1369667
• 摩尔折射率: 93.565 cm^3
• 极化性: 34.703896 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.89
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6