5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 585145
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1C(=O)OCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCN1CCOC1=O
• InChI: InChI=1S/C19H25N3O4/c1-13(2)14-3-5-16(6-4-14)22-12-15(11-17(22)23)18(24)20-7-8-21-9-10-26-19(21)25/h3-6,13,15H,7-12H2,1-2H3,(H,20,24)
• InChIKey: CWRIMUGBPIIRCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0357249
• LogD (pH = 7.4): 1.0357249
• Log P: 1.0357249
• 摩尔折射率: 95.8727 cm^3
• 极化性: 37.08027 Å^3
• 极化表面积: 78.95 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: 1.01
• LOG S: -2.68
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6