2-(3-fluorophenoxymethyl)-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 465792
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)C(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H20FN3O4/c1-11(2)22-8-13(7-17(22)23)20-18(24)15-9-26-16(21-15)10-25-14-5-3-4-12(19)6-14/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: BHLOPXSEPGJTJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1750047
• LogD (pH = 7.4): 1.1750001
• Log P: 1.1750048
• 摩尔折射率: 90.2579 cm^3
• 极化性: 34.43422 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: 0.27
• LOG S: -3.38
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6