N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 740610
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1n(nc(c1)C)C)C
• Canonical SMILES: O=C(N(Cc1cc(nn1C)C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-13-9-15(21(3)19-13)10-20(2)17(23)11-22-16(12-25-18(22)24)14-7-5-4-6-8-14/h4-9,16H,10-12H2,1-3H3/t16-/m1/s1
• InChIKey: YKGLXLMREJSJKV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 18.335974
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9703212
• LogD (pH = 7.4): 0.97115684
• Log P: 0.9711675
• 摩尔折射率: 103.8819 cm^3
• 极化性: 35.546055 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5