2-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 734696
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c12c(nc(cc1O)CN1CC(OCC1)CCO)c(cc(c2)C)C
• Canonical SMILES: OCCC1OCCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H24N2O3/c1-12-7-13(2)18-16(8-12)17(22)9-14(19-18)10-20-4-6-23-15(11-20)3-5-21/h7-9,15,21H,3-6,10-11H2,1-2H3,(H,19,22)
• InChIKey: LGLHAQLTVONLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.536287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8253356
• LogD (pH = 7.4): 2.0832644
• Log P: 2.088171
• 摩尔折射率: 89.9655 cm^3
• 极化性: 36.073696 Å^3
• 极化表面积: 65.82 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: 2
• Log P: 1.81
• LOG S: -2.04
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4