2-(2-chloro-4-fluorophenoxymethyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 840750
• 分子式: C17H17ClFN3O4
• 平均质量: 381.7859832
• 单一同位素质量: 381.08916194
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H17ClFN3O4/c1-2-22-7-11(6-16(22)23)20-17(24)13-8-26-15(21-13)9-25-14-4-3-10(19)5-12(14)18/h3-5,8,11H,2,6-7,9H2,1H3,(H,20,24)
• InChIKey: FVVVRQFBQIAKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3143835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3624743
• LogD (pH = 7.4): 1.3624698
• Log P: 1.3624744
• 摩尔折射率: 90.6439 cm^3
• 极化性: 34.58767 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.34
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6