N-[1-(4-chlorophenyl)ethyl]-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 545858
• 分子式: C19H15ClF2N2O3
• 平均质量: 392.7838064
• 单一同位素质量: 392.07392647
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(NC(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H15ClF2N2O3/c1-11(12-2-4-13(20)5-3-12)23-19(25)17-9-15(27-24-17)10-26-18-7-6-14(21)8-16(18)22/h2-9,11H,10H2,1H3,(H,23,25)
• InChIKey: FITPGHBZJNCLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)ethyl]-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)ethyl]-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)ethyl]-5-[(2,4-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.2765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3152575
• LogD (pH = 7.4): 4.3152523
• Log P: 4.3152575
• 摩尔折射率: 96.3254 cm^3
• 极化性: 35.91229 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: 4.6
• LOG S: -6.65
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6