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

• ChemBase编号: 666244
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc3c(O)cccc3cc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)18-21-19(25-22-18)15-6-4-10-23(15)11-14-9-8-13-5-3-7-16(24)17(13)20-14/h3,5,7-9,12,15,24H,4,6,10-11H2,1-2H3
• InChIKey: HAINNROPPNQJNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.315331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2754266
• LogD (pH = 7.4): 3.8766127
• Log P: 3.8991365
• 摩尔折射率: 95.6485 cm^3
• 极化性: 37.697315 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.74
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4