8-({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase编号: 426697
• 分子式: C22H20N6O3
• 平均质量: 416.4326
• 单一同位素质量: 416.15968853
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H20N6O3/c29-21(27-10-12-28(13-11-27)22-24-8-3-9-25-22)18-14-17(31-26-18)15-30-19-6-1-4-16-5-2-7-23-20(16)19/h1-9,14H,10-13,15H2
• InChIKey: SCEIUDSCTNUXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 8-({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 8-[(3-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.156556
• LogD (pH = 7.4): 2.1595685
• Log P: 2.159607
• 摩尔折射率: 114.0333 cm^3
• 极化性: 43.473305 Å^3
• 极化表面积: 97.48 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: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -4.54
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5