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

• ChemBase编号: 765905
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O4/c1-2-21-8-12(7-16(21)22)19-17(23)14-9-25-15(20-14)10-24-13-5-3-4-11(18)6-13/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,23)
• InChIKey: CTFIEUNPYVDMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(3-fluorophenoxy)methyl]-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): 0.7584297
• LogD (pH = 7.4): 0.75842506
• Log P: 0.75842977
• 摩尔折射率: 85.8391 cm^3
• 极化性: 32.612244 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: -0.08
• LOG S: -2.97
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6