3-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 510938
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(c(n(c1)CCN1C(=O)OCC1)CCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: O=C1OCCN1CCn1cnc(c1CCn1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-16-14-17(2)26(23-16)9-8-19-20(18-6-4-3-5-7-18)22-15-25(19)11-10-24-12-13-28-21(24)27/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: AAIXEZFOUGKIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7253914
• LogD (pH = 7.4): 2.250751
• Log P: 2.268058
• 摩尔折射率: 118.6187 cm^3
• 极化性: 41.91803 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.69
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7