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

• ChemBase编号: 768517
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-19-23(12-13-26-19)14-18-21-16(10-9-15-6-2-1-3-7-15)22-24(18)17-8-4-5-11-20-17/h1-8,11H,9-10,12-14H2
• InChIKey: SJNGLHPEJNEIJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3008828
• LogD (pH = 7.4): 3.3009188
• Log P: 3.3009193
• 摩尔折射率: 97.4932 cm^3
• 极化性: 36.625256 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.24
• LOG S: -3.66
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6