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

• ChemBase编号: 490560
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(n(n1)CCc1ccccc1)CN1C(=O)OCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nc(n(n1)CCc1ccccc1)CN1CCOC1=O)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-19(17-9-5-2-6-10-17)20-22-18(15-24-13-14-28-21(24)27)25(23-20)12-11-16-7-3-1-4-8-16/h1-10,19,26H,11-15H2
• InChIKey: HNROANFQPRTFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.12862
• LogD (pH = 7.4): 3.1286185
• Log P: 3.1286232
• 摩尔折射率: 115.9831 cm^3
• 极化性: 39.966667 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7