5-(2,4-difluorophenoxymethyl)-N-(2-hydroxyethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 605876
• 分子式: C14H14F2N2O4
• 平均质量: 312.2687664
• 单一同位素质量: 312.09216338
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C14H14F2N2O4/c1-18(4-5-19)14(20)12-7-10(22-17-12)8-21-13-3-2-9(15)6-11(13)16/h2-3,6-7,19H,4-5,8H2,1H3
• InChIKey: MXRRCBLFCNVGOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1037388
• LogD (pH = 7.4): 1.1037388
• Log P: 1.1037388
• 摩尔折射率: 73.6782 cm^3
• 极化性: 27.04464 Å^3
• 极化表面积: 75.8 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: 1
• Log P: -0.59
• LOG S: -2.28
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6