2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 373727
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(nc(cc1O)CN1CCC(O)CCC1)ccc(c2)C
• Canonical SMILES: OC1CCCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-12-4-5-16-15(9-12)17(21)10-13(18-16)11-19-7-2-3-14(20)6-8-19/h4-5,9-10,14,20H,2-3,6-8,11H2,1H3,(H,18,21)
• InChIKey: ZYXFBNANNGOXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol
• 别名: 2-[(4-hydroxyazepan-1-yl)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.264798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13843875
• LogD (pH = 7.4): 1.7948139
• Log P: 2.1990476
• 摩尔折射率: 83.3908 cm^3
• 极化性: 33.635395 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: 2.06
• LOG S: -2.04
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2