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

• ChemBase编号: 834948
• 分子式: C19H17FN2O4
• 平均质量: 356.3476832
• 单一同位素质量: 356.11723525
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C19H17FN2O4/c1-24-14-6-8-15(9-7-14)25-12-18-22-17(11-26-18)19(23)21-10-13-4-2-3-5-16(13)20/h2-9,11H,10,12H2,1H3,(H,21,23)
• InChIKey: JLTJOCMHEUTEQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.101261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7247758
• LogD (pH = 7.4): 2.7247684
• Log P: 2.724776
• 摩尔折射率: 92.0655 cm^3
• 极化性: 34.937607 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: 3.52
• LOG S: -4.33
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6