8-chloro-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase编号: 727065
• 分子式: C18H18ClN3O
• 平均质量: 327.80802
• 单一同位素质量: 327.11383989
• SMILES: c1(onc(c1)C)C1N(Cc2nc3c(Cl)cccc3cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H18ClN3O/c1-12-10-17(23-21-12)16-6-3-9-22(16)11-14-8-7-13-4-2-5-15(19)18(13)20-14/h2,4-5,7-8,10,16H,3,6,9,11H2,1H3
• InChIKey: OELRLAVTYPFZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2342644
• LogD (pH = 7.4): 3.3001897
• Log P: 3.363768
• 摩尔折射率: 90.5394 cm^3
• 极化性: 36.166553 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.34
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3