2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)ethan-1-one

• ChemBase编号: 718730
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1(nc(c(c1C)CC(=O)N1OCC(C1)O)C)c1ccccc1
• Canonical SMILES: OC1CON(C1)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c1-11-15(8-16(21)18-9-14(20)10-22-18)12(2)19(17-11)13-6-4-3-5-7-13/h3-7,14,20H,8-10H2,1-2H3
• InChIKey: NYELFFCCUXQWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)ethanone
• 别名: 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.926491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0164958
• LogD (pH = 7.4): 1.0173851
• Log P: 1.0173967
• 摩尔折射率: 82.4278 cm^3
• 极化性: 31.933744 Å^3
• 极化表面积: 67.59 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: 0.49
• LOG S: -1.82
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3