6-({3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase编号: 367013
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C24H24N6O3/c1-16-14-26-17(2)23(27-16)29-8-10-30(11-9-29)24(31)22-13-20(33-28-22)15-32-19-5-6-21-18(12-19)4-3-7-25-21/h3-7,12-14H,8-11,15H2,1-2H3
• InChIKey: GVTOLHDEFFRSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 6-({3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 6-[(3-{[4-(3,6-dimethyl-2-pyrazinyl)-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): 1.7732421
• LogD (pH = 7.4): 1.8254728
• Log P: 1.8261844
• 摩尔折射率: 122.6057 cm^3
• 极化性: 46.989754 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: 1.68
• LOG S: -5.35
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5