2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 407329
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c12c(nc(cc1O)CNCC1OCCOC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC1COCCO1
• InChI: InChI=1S/C15H17FN2O3/c16-10-1-2-14-13(5-10)15(19)6-11(18-14)7-17-8-12-9-20-3-4-21-12/h1-2,5-6,12,17H,3-4,7-9H2,(H,18,19)
• InChIKey: AVWOISGBGUHERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.995826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72282463
• LogD (pH = 7.4): 0.9394126
• Log P: 1.4041489
• 摩尔折射率: 74.6906 cm^3
• 极化性: 30.435831 Å^3
• 极化表面积: 63.61 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: 1.59
• LOG S: -1.68
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4