2-(3-methylphenyl)-N-{1-[3-(1,2-oxazolidine-2-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 445189
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N2OCCC2)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C22H22N4O3/c1-16-5-2-6-17(11-16)12-21(27)24-19-14-23-25(15-19)20-8-3-7-18(13-20)22(28)26-9-4-10-29-26/h2-3,5-8,11,13-15H,4,9-10,12H2,1H3,(H,24,27)
• InChIKey: XIIDIHQLDNORMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-N-{1-[3-(1,2-oxazolidine-2-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC传统名: 2-(3-methylphenyl)-N-{1-[3-(1,2-oxazolidine-2-carbonyl)phenyl]pyrazol-4-yl}acetamide
• 别名: N-{1-[3-(2-isoxazolidinylcarbonyl)phenyl]-1H-pyrazol-4-yl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.982057
• LogD (pH = 7.4): 2.9820435
• Log P: 2.9820662
• 摩尔折射率: 112.1642 cm^3
• 极化性: 41.962433 Å^3
• 极化表面积: 76.46 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: 3.24
• LOG S: -6.02
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5