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

• ChemBase编号: 785804
• 分子式: C18H15FN2O3
• 平均质量: 326.3217032
• 单一同位素质量: 326.10667057
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H15FN2O3/c19-14-6-8-15(9-7-14)23-12-17-21-16(11-24-17)18(22)20-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,20,22)
• InChIKey: CUSYPMQBRIUNEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8824472
• LogD (pH = 7.4): 2.882441
• Log P: 2.8824472
• 摩尔折射率: 85.6023 cm^3
• 极化性: 32.393173 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.59
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6