N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 521148
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(Cc1cnn(c1)c1cccc(c1)C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)18-13-27-20(26)23(18)12-19(25)22(4)10-16-9-21-24(11-16)17-7-5-6-15(3)8-17/h5-9,11,14,18H,10,12-13H2,1-4H3/t18-/m1/s1
• InChIKey: QATPBVAQDYJRCM-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: 2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.362093
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6109748
• LogD (pH = 7.4): 2.6110058
• Log P: 2.611006
• 摩尔折射率: 103.044 cm^3
• 极化性: 39.96584 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6