N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 430508
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: C1(NC(=O)OC1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C1OCC(N1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C15H16N4O3/c1-18(14(20)13-10-22-15(21)17-13)9-11-3-5-12(6-4-11)19-8-2-7-16-19/h2-8,13H,9-10H2,1H3,(H,17,21)
• InChIKey: VGDIWXUWSMTPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-oxazolidine-4-carboxamide
• 别名: N-methyl-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.874241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7817373
• LogD (pH = 7.4): 0.781781
• Log P: 0.78179467
• 摩尔折射率: 79.437 cm^3
• 极化性: 30.854315 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4