N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 350518
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1noc(c1)C1CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C21H25N3O3/c1-13(2)14-5-7-18(8-6-14)24-12-16(9-20(24)25)21(26)22-11-17-10-19(27-23-17)15-3-4-15/h5-8,10,13,15-16H,3-4,9,11-12H2,1-2H3,(H,22,26)
• InChIKey: GHNCTHXVVLQVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.464628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.13624
• LogD (pH = 7.4): 2.1362405
• Log P: 2.136241
• 摩尔折射率: 101.8033 cm^3
• 极化性: 38.806908 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: 2.01
• LOG S: -3.6
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6