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

• ChemBase编号: 514014
• 分子式: C15H16F2N2O4
• 平均质量: 326.2953464
• 单一同位素质量: 326.10781344
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C15H16F2N2O4/c1-19(5-2-6-20)15(21)13-8-11(23-18-13)9-22-14-4-3-10(16)7-12(14)17/h3-4,7-8,20H,2,5-6,9H2,1H3
• InChIKey: XDUULTZPNXVKCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1636986
• LogD (pH = 7.4): 1.1636986
• Log P: 1.1636986
• 摩尔折射率: 78.5436 cm^3
• 极化性: 28.852257 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.56
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7