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

• ChemBase编号: 532664
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C17H18FN3O4/c18-12-3-5-13(6-4-12)24-11-15-20-14(10-25-15)17(23)19-7-9-21-8-1-2-16(21)22/h3-6,10H,1-2,7-9,11H2,(H,19,23)
• InChIKey: WMANUYRGSZSQGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6305158
• LogD (pH = 7.4): 0.63050985
• Log P: 0.63051593
• 摩尔折射率: 86.1753 cm^3
• 极化性: 32.6121 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: -0.12
• LOG S: -2.94
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7