N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 651085
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O3/c1-2-4-16-15(9-20-25-16)18(24)21-14-8-17(23)22(11-14)10-12-5-3-6-13(19)7-12/h3,5-7,9,14H,2,4,8,10-11H2,1H3,(H,21,24)
• InChIKey: LGONYXIHFNWYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-5-propylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6895822
• LogD (pH = 7.4): 1.6895822
• Log P: 1.6895827
• 摩尔折射率: 90.6796 cm^3
• 极化性: 33.63399 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6