3-[3-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-1H-imidazol-1-yl)phenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 384097
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)c1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1c1cccc(c1)N1CCOC1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-23(2)14-16-12-15(6-7-19(16)26)20-22-8-9-24(20)17-4-3-5-18(13-17)25-10-11-28-21(25)27/h3-9,12-13,26H,10-11,14H2,1-2H3
• InChIKey: TXSBHYYUPYUVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-1H-imidazol-1-yl)phenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[3-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}imidazol-1-yl)phenyl]-1,3-oxazolidin-2-one
• 别名: 3-[3-(2-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-1H-imidazol-1-yl)phenyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 7.913598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56727976
• LogD (pH = 7.4): 1.3157824
• Log P: 1.8173094
• 摩尔折射率: 127.2651 cm^3
• 极化性: 42.01002 Å^3
• 极化表面积: 70.83 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: 3.47
• LOG S: -3.33
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5