5-(2,6-difluorophenoxymethyl)-N,N-bis(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 619037
• 分子式: C15H16F2N2O5
• 平均质量: 342.2947464
• 单一同位素质量: 342.10272806
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1c(F)cccc1F)CCO
• InChI: InChI=1S/C15H16F2N2O5/c16-11-2-1-3-12(17)14(11)23-9-10-8-13(18-24-10)15(22)19(4-6-20)5-7-21/h1-3,8,20-21H,4-7,9H2
• InChIKey: JBHWSPBSNLIXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N,N-bis(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N,N-bis(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N,N-bis(2-hydroxyethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.272398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4136368
• LogD (pH = 7.4): 0.41363677
• Log P: 0.4136368
• 摩尔折射率: 79.9705 cm^3
• 极化性: 29.558374 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.77
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 8