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

• ChemBase编号: 701204
• 分子式: C15H14FN3O4
• 平均质量: 319.2877632
• 单一同位素质量: 319.09683416
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C15H14FN3O4/c16-9-2-1-3-10(6-9)22-8-13-18-12(7-23-13)15(21)19-11-4-5-17-14(11)20/h1-3,6-7,11H,4-5,8H2,(H,17,20)(H,19,21)
• InChIKey: FLOMQUMHISGDSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15308188
• LogD (pH = 7.4): 0.1530753
• Log P: 0.15308197
• 摩尔折射率: 76.4349 cm^3
• 极化性: 28.97551 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.18
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5