8-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}quinoline

• ChemBase编号: 626866
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H22N4O3/c1-2-15-11-24(10-9-21-15)20(25)16-12-27-18(23-16)13-26-17-7-3-5-14-6-4-8-22-19(14)17/h3-8,12,15,21H,2,9-11,13H2,1H3
• InChIKey: GBSSMWQPDWOUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}quinoline
• IUPAC传统名: 8-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}quinoline
• 别名: 8-({4-[(3-ethylpiperazin-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.661008
• LogD (pH = 7.4): 1.0739136
• Log P: 1.799772
• 摩尔折射率: 99.2895 cm^3
• 极化性: 39.72021 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.0
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5