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

• ChemBase编号: 710184
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)c1ncccc1)CN1C(=O)OCC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)CN1CCOC1=O)c1ccccn1
• InChI: InChI=1S/C19H19N5O3/c1-26-15-7-3-2-6-14(15)12-16-21-18(13-23-10-11-27-19(23)25)24(22-16)17-8-4-5-9-20-17/h2-9H,10-13H2,1H3
• InChIKey: LNMCMSAAJKVEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(2-methoxyphenyl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}methyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-({5-[(2-methoxyphenyl)methyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}methyl)-1,3-oxazolidin-2-one
• 别名: 3-{[3-(2-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6845632
• LogD (pH = 7.4): 2.6845956
• Log P: 2.684596
• 摩尔折射率: 99.3554 cm^3
• 极化性: 37.39668 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6