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

• ChemBase编号: 607887
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2nc3c(c(c2)O)cccc3)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1cc(O)c2c(n1)cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-13(2)20-11-17(22-25-20)18-8-5-9-23(18)12-14-10-19(24)15-6-3-4-7-16(15)21-14/h3-4,6-7,10-11,13,18H,5,8-9,12H2,1-2H3,(H,21,24)
• InChIKey: CJMKDEMEESHCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.022091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.154099
• LogD (pH = 7.4): 3.7090864
• Log P: 3.7255044
• 摩尔折射率: 96.9447 cm^3
• 极化性: 38.577225 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.26
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4