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

• ChemBase编号: 752037
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-14-4-6-15(7-5-14)26-11-18-23-17(10-27-18)19(24)22-9-12-2-3-13(20)8-16(12)21/h2-8,10H,9,11H2,1H3,(H,22,24)
• InChIKey: XTRBGZWLTKFPCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.106313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.867478
• LogD (pH = 7.4): 2.8674703
• Log P: 2.867478
• 摩尔折射率: 92.2819 cm^3
• 极化性: 34.697563 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: 3.66
• LOG S: -4.68
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6