7-methyl-2-(morpholin-4-yl)quinoline-3-carbaldehyde

• ChemBase编号: 231407
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(nc2c(cc1C=O)ccc(c2)C)N1CCOCC1
• Canonical SMILES: O=Cc1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C15H16N2O2/c1-11-2-3-12-9-13(10-18)15(16-14(12)8-11)17-4-6-19-7-5-17/h2-3,8-10H,4-7H2,1H3
• InChIKey: CRXORMWUIJFHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(morpholin-4-yl)quinoline-3-carbaldehyde
• IUPAC传统名: 7-methyl-2-(morpholin-4-yl)quinoline-3-carbaldehyde
• 别名: 7-methyl-2-morpholin-4-ylquinoline-3-carbaldehyde; 7-Methyl-2-morpholin-4-yl-quinoline-3-carbaldehyde

登记号

• CAS号: 400067-02-9
• MDL号: MFCD02598571
• PubChem SID: 164287317
• PubChem CID: 801883

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7014253
• LogD (pH = 7.4): 2.8387496
• Log P: 2.840825
• 摩尔折射率: 75.4211 cm^3
• 极化性: 29.071135 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.822

产品相关信息

• 纯度: 95%