2-(4-fluorophenoxymethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 481779
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O4/c1-2-7-22-9-13(8-17(22)23)20-18(24)15-10-26-16(21-15)11-25-14-5-3-12(19)4-6-14/h3-6,10,13H,2,7-9,11H2,1H3,(H,20,24)
• InChIKey: JBHSTPDMFWOZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2809521
• LogD (pH = 7.4): 1.2809474
• Log P: 1.2809522
• 摩尔折射率: 90.3631 cm^3
• 极化性: 34.43405 Å^3
• 极化表面积: 84.67 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: 0.47
• LOG S: -2.24
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7