N-ethyl-2-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 553997
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1cccc(c1)F)CC
• InChI: InChI=1S/C15H17FN2O4/c1-2-18(6-7-19)15(20)13-9-22-14(17-13)10-21-12-5-3-4-11(16)8-12/h3-5,8-9,19H,2,6-7,10H2,1H3
• InChIKey: OKWRFOYVJGSLNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0483562
• LogD (pH = 7.4): 1.0483562
• Log P: 1.0483562
• 摩尔折射率: 76.9273 cm^3
• 极化性: 29.0471 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: -0.36
• LOG S: -2.45
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7