1-[(4-methylphenyl)methyl]-5-oxo-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 777135
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CC(C(=O)NCc2noc(c2)C(C)C)C1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)18-9-17(22-26-18)10-21-20(25)16-8-19(24)23(12-16)11-15-6-4-14(3)5-7-15/h4-7,9,13,16H,8,10-12H2,1-3H3,(H,21,25)
• InChIKey: KJQSZSDKERVZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-oxo-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.693231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9348927
• LogD (pH = 7.4): 1.9348935
• Log P: 1.9348936
• 摩尔折射率: 99.2909 cm^3
• 极化性: 37.70328 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: 2.75
• LOG S: -4.14
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6