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

• ChemBase编号: 353487
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(ncn1CCN1C(=O)OCC1)c1ccccc1)c1c(c(ccc1)C)C
• Canonical SMILES: O=C1OCCN1CCn1cnc(c1c1cccc(c1C)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-7-6-10-19(17(16)2)21-20(18-8-4-3-5-9-18)23-15-25(21)12-11-24-13-14-27-22(24)26/h3-10,15H,11-14H2,1-2H3
• InChIKey: SGDQNLWCGWEMER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1543007
• LogD (pH = 7.4): 4.394469
• Log P: 4.398902
• 摩尔折射率: 105.7147 cm^3
• 极化性: 43.001366 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5