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

• ChemBase编号: 547463
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C25H25N5O3/c1-18-5-3-9-26-22(18)16-29-11-13-30(14-12-29)25(31)21-15-20(33-28-21)17-32-23-8-2-6-19-7-4-10-27-24(19)23/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: QKNHMMBFCKNNHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2964277
• LogD (pH = 7.4): 2.6090143
• Log P: 2.614905
• 摩尔折射率: 123.8992 cm^3
• 极化性: 48.341156 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.72
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6