2-({[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol

• ChemBase编号: 744067
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c12c(c(cc(n1)CNCC(c1occc1)N(C)C)O)cccc2F
• Canonical SMILES: CN(C(c1ccco1)CNCc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C18H20FN3O2/c1-22(2)15(17-7-4-8-24-17)11-20-10-12-9-16(23)13-5-3-6-14(19)18(13)21-12/h3-9,15,20H,10-11H2,1-2H3,(H,21,23)
• InChIKey: FYVKHKQXUSQQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-({[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol
• 别名: 2-({[2-(dimethylamino)-2-(2-furyl)ethyl]amino}methyl)-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.060032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12604132
• LogD (pH = 7.4): 1.8082541
• Log P: 2.472989
• 摩尔折射率: 89.5952 cm^3
• 极化性: 35.911407 Å^3
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.42
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 6