2-[(3-hydroxyazetidin-1-yl)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 510954
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c12c(c(cc(n1)CN1CC(C1)O)O)c(ccc2C)C
• Canonical SMILES: OC1CN(C1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C15H18N2O2/c1-9-3-4-10(2)15-14(9)13(19)5-11(16-15)6-17-7-12(18)8-17/h3-5,12,18H,6-8H2,1-2H3,(H,16,19)
• InChIKey: IFTQNCJWHVMCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxyazetidin-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[(3-hydroxyazetidin-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• 别名: 2-[(3-hydroxyazetidin-1-yl)methyl]-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.354602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9231876
• LogD (pH = 7.4): 2.0723739
• Log P: 2.0751867
• 摩尔折射率: 74.0566 cm^3
• 极化性: 29.865742 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -1.81
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2