1-cyclopentyl-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 486302
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(no1)c1c(F)cccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c21-17-8-4-3-7-16(17)18-10-15(27-23-18)11-22-20(26)13-9-19(25)24(12-13)14-5-1-2-6-14/h3-4,7-8,10,13-14H,1-2,5-6,9,11-12H2,(H,22,26)
• InChIKey: IFEDTBMVYGOCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.009996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9789511
• LogD (pH = 7.4): 1.9789504
• Log P: 1.9789513
• 摩尔折射率: 97.2853 cm^3
• 极化性: 38.16614 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.13
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5