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

• ChemBase编号: 488340
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC(c1ncccc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NC(c1ncccc1C)C
• InChI: InChI=1S/C19H17F2N3O3/c1-11-4-3-7-22-18(11)12(2)23-19(25)17-9-14(27-24-17)10-26-13-5-6-15(20)16(21)8-13/h3-9,12H,10H2,1-2H3,(H,23,25)
• InChIKey: HBRXXMAJYSGELF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.19
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.83

JChem

• 摩尔折射率: 93.9578 cm^3
• 极化性: 34.87802 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.181642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1926796
• LogD (pH = 7.4): 3.2399762
• Log P: 3.240623