2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 754529
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C2N(C(=O)Nc3cc(N4C(=O)OCC4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C19H22N4O4/c1-12-17(13(2)27-21-12)16-7-4-8-23(16)18(24)20-14-5-3-6-15(11-14)22-9-10-26-19(22)25/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,20,24)
• InChIKey: LOKJBORLCYELNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.063356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7597796
• LogD (pH = 7.4): 1.7598186
• Log P: 1.75982
• 摩尔折射率: 100.0316 cm^3
• 极化性: 36.996357 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3