N-[2-(2-fluorophenoxy)ethyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 707335
• 分子式: C13H15FN2O3
• 平均质量: 266.2682032
• 单一同位素质量: 266.10667057
• SMILES: C1(ON=C(C1)C)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: O=C(C1ON=C(C1)C)NCCOc1ccccc1F
• InChI: InChI=1S/C13H15FN2O3/c1-9-8-12(19-16-9)13(17)15-6-7-18-11-5-3-2-4-10(11)14/h2-5,12H,6-8H2,1H3,(H,15,17)
• InChIKey: JWWYTOSSXSIQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-3-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.189075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3239784
• LogD (pH = 7.4): 1.325467
• Log P: 1.3254867
• 摩尔折射率: 65.9565 cm^3
• 极化性: 25.54822 Å^3
• 极化表面积: 59.92 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: 1.51
• LOG S: -2.43
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5