(2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 323343
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CN1CCOC1=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H23N5O4/c1-14-21-8-10-24(14)16-6-4-15(5-7-16)22-19(27)17-3-2-9-25(17)18(26)13-23-11-12-29-20(23)28/h4-8,10,17H,2-3,9,11-13H2,1H3,(H,22,27)/t17-/m0/s1
• InChIKey: NMPOBOJJCLIBBF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(2-methylimidazol-1-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55269367
• LogD (pH = 7.4): 0.26527593
• Log P: 0.399491
• 摩尔折射率: 115.6514 cm^3
• 极化性: 40.48971 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.52
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5