N-[(2,6-difluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 530172
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1c(F)cccc1F
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-12-4-2-5-13(8-12)26-11-18-23-17(10-27-18)19(24)22-9-14-15(20)6-3-7-16(14)21/h2-8,10H,9,11H2,1H3,(H,22,24)
• InChIKey: YROREXQLLFGSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2,6-difluorobenzyl)-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.55
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.8674772
• LogD (pH = 7.4): 2.8674269
• Log P: 2.867478
• 摩尔折射率: 92.2819 cm^3
• 极化性: 34.698288 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
• Acid pKa: 11.278086
• 质子受体: 4