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

• ChemBase编号: 714919
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(nn1C1CCCCC1)c1ncccc1)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1C1CCCCC1)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c23-17-21(10-11-24-17)12-15-19-16(14-8-4-5-9-18-14)20-22(15)13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-12H2
• InChIKey: XANVZVBGVGMKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-cyclohexyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-cyclohexyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-[(1-cyclohexyl-3-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): 2.7235658
• LogD (pH = 7.4): 2.723566
• Log P: 2.723566
• 摩尔折射率: 109.8274 cm^3
• 极化性: 34.434464 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.74
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4