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

• ChemBase编号: 324238
• 分子式: C15H16F2N2O4
• 平均质量: 326.2953464
• 单一同位素质量: 326.10781344
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C15H16F2N2O4/c1-19(6-3-7-20)15(21)11-8-23-13(18-11)9-22-12-5-2-4-10(16)14(12)17/h2,4-5,8,20H,3,6-7,9H2,1H3
• InChIKey: XHSRDYADMWTRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-(3-hydroxypropyl)-N-methyl-1,3-oxazole-4-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): 0.89420986
• LogD (pH = 7.4): 0.89420986
• Log P: 0.89420986
• 摩尔折射率: 77.2605 cm^3
• 极化性: 28.846447 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: -0.76
• LOG S: -2.24
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7