N-[1-(2-chlorophenyl)ethyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 358614
• 分子式: C19H15ClF2N2O3
• 平均质量: 392.7838064
• 单一同位素质量: 392.07392647
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C19H15ClF2N2O3/c1-11(13-5-2-3-6-14(13)20)23-19(25)17-9-12(27-24-17)10-26-18-15(21)7-4-8-16(18)22/h2-9,11H,10H2,1H3,(H,23,25)
• InChIKey: GEEACDKBCJLWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.22653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3152575
• LogD (pH = 7.4): 4.315252
• Log P: 4.3152575
• 摩尔折射率: 96.3254 cm^3
• 极化性: 35.91741 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6