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

• ChemBase编号: 666140
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN3O3/c1-12(2)6-15-8-17(26-22-15)19(25)21-16-9-18(24)23(11-16)10-13-4-3-5-14(20)7-13/h3-5,7-8,12,16H,6,9-11H2,1-2H3,(H,21,25)
• InChIKey: KLQHBTFDIQGVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.573887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0064242
• LogD (pH = 7.4): 2.0063994
• Log P: 2.0064251
• 摩尔折射率: 94.6504 cm^3
• 极化性: 35.462418 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: 1.37
• LOG S: -2.99
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6