5-(2,6-difluorophenoxymethyl)-N-(1-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 760427
• 分子式: C14H14F2N2O4
• 平均质量: 312.2687664
• 单一同位素质量: 312.09216338
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C14H14F2N2O4/c1-8(6-19)17-14(20)12-5-9(22-18-12)7-21-13-10(15)3-2-4-11(13)16/h2-5,8,19H,6-7H2,1H3,(H,17,20)
• InChIKey: BNJIZBCUUBVZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(1-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(1-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(2-hydroxy-1-methylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.277737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2966377
• LogD (pH = 7.4): 1.2966326
• Log P: 1.2966378
• 摩尔折射率: 73.2003 cm^3
• 极化性: 27.045153 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.95
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6