N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 667655
• 分子式: C13H13FN2O3
• 平均质量: 264.2523232
• 单一同位素质量: 264.09102051
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCO)nocc1
• Canonical SMILES: OCCN(C(=O)c1ccon1)Cc1ccccc1F
• InChI: InChI=1S/C13H13FN2O3/c14-11-4-2-1-3-10(11)9-16(6-7-17)13(18)12-5-8-19-15-12/h1-5,8,17H,6-7,9H2
• InChIKey: WFHWWEJFXMDCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.198707
• LogD (pH = 7.4): 1.198707
• Log P: 1.198707
• 摩尔折射率: 67.1211 cm^3
• 极化性: 24.674356 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.13
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5