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

• ChemBase编号: 779059
• 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)c1cc(F)ccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1onc(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O3/c21-15-5-3-4-13(8-15)18-10-17(27-23-18)11-22-20(26)14-9-19(25)24(12-14)16-6-1-2-7-16/h3-5,8,10,14,16H,1-2,6-7,9,11-12H2,(H,22,26)
• InChIKey: DLTZOVQUFWUTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.968987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9789509
• LogD (pH = 7.4): 1.9789503
• Log P: 1.9789513
• 摩尔折射率: 97.2853 cm^3
• 极化性: 38.16043 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: 0.95
• LOG S: -2.72
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5