8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 665227
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(nonc1C)C1N(Cc2nc3c(c(c2)O)cccc3Cl)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H17ClN4O2/c1-10-16(21-24-20-10)14-6-3-7-22(14)9-11-8-15(23)12-4-2-5-13(18)17(12)19-11/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,19,23)
• InChIKey: HAVLFPMAQDIJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.900572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4096863
• LogD (pH = 7.4): 2.5936606
• Log P: 2.5981627
• 摩尔折射率: 91.1243 cm^3
• 极化性: 35.911808 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.58
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3