5-(2,6-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 486762
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-13-5-2-4-12(8-13)10-22-19(24)17-9-14(27-23-17)11-26-18-15(20)6-3-7-16(18)21/h2-9H,10-11H2,1H3,(H,22,24)
• InChIKey: PZFUOJGRMGCTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(3-methoxybenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.140404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1369665
• LogD (pH = 7.4): 3.1369596
• Log P: 3.1369667
• 摩尔折射率: 93.565 cm^3
• 极化性: 34.70321 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: 3.3
• LOG S: -5.23
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6