3-({3-[hydroxy(phenyl)methyl]-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1,3-oxazolidin-2-one

• ChemBase编号: 315788
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(n(n1)Cc1cc(ccc1)C)CN1C(=O)OCC1)C(c1ccccc1)O
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1CN1CCOC1=O)C(c1ccccc1)O
• InChI: InChI=1S/C21H22N4O3/c1-15-6-5-7-16(12-15)13-25-18(14-24-10-11-28-21(24)27)22-20(23-25)19(26)17-8-3-2-4-9-17/h2-9,12,19,26H,10-11,13-14H2,1H3
• InChIKey: LWOSJGXFTDMOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[hydroxy(phenyl)methyl]-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-({5-[hydroxy(phenyl)methyl]-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}methyl)-1,3-oxazolidin-2-one
• 别名: 3-{[3-[hydroxy(phenyl)methyl]-1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.376038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3541274
• LogD (pH = 7.4): 3.354126
• Log P: 3.3541305
• 摩尔折射率: 116.2693 cm^3
• 极化性: 39.96509 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6