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

• ChemBase编号: 739493
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C17H18N4O3S/c22-16(21-7-2-5-14(21)15-18-6-10-25-15)19-12-3-1-4-13(11-12)20-8-9-24-17(20)23/h1,3-4,6,10-11,14H,2,5,7-9H2,(H,19,22)
• InChIKey: SXAWOGZSHBUZIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.050534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9483268
• LogD (pH = 7.4): 1.9484885
• Log P: 1.9484915
• 摩尔折射率: 93.4589 cm^3
• 极化性: 35.272877 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.34
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3