ethyl 2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 743074
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1c(N2CCN(CCn3ncnc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C14H20N6O3/c1-2-22-13(21)12-9-23-14(17-12)19-6-3-18(4-7-19)5-8-20-11-15-10-16-20/h9-11H,2-8H2,1H3
• InChIKey: JDNCHXCQKFFFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37822694
• LogD (pH = 7.4): 0.76520956
• Log P: 0.64374715
• 摩尔折射率: 95.2878 cm^3
• 极化性: 31.125568 Å^3
• 极化表面积: 89.52 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: 7
• 质子供体: 0
• Log P: -0.65
• LOG S: -1.28
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7