4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

• ChemBase编号: 591832
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCN2C(=O)OCC2)cc1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O3/c1-13-11-14(2)22(20-13)12-15-3-5-16(6-4-15)17(23)19-7-8-21-9-10-25-18(21)24/h3-6,11H,7-10,12H2,1-2H3,(H,19,23)
• InChIKey: CIXPOUVFOADFRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2213638
• LogD (pH = 7.4): 1.2240969
• Log P: 1.224132
• 摩尔折射率: 105.2352 cm^3
• 极化性: 35.260937 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6