6-fluoro-2-[({1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 524750
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c(onc1CC(C)C)C(NCc1nc2c(c(c1)O)cc(cc2)F)C
• Canonical SMILES: CC(Cc1noc(n1)C(NCc1cc(O)c2c(n1)ccc(c2)F)C)C
• InChI: InChI=1S/C18H21FN4O2/c1-10(2)6-17-22-18(25-23-17)11(3)20-9-13-8-16(24)14-7-12(19)4-5-15(14)21-13/h4-5,7-8,10-11,20H,6,9H2,1-3H3,(H,21,24)
• InChIKey: LSJBRMBRGVIFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[({1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-({[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.941202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6046824
• LogD (pH = 7.4): 3.79982
• Log P: 3.8043706
• 摩尔折射率: 92.3529 cm^3
• 极化性: 36.240067 Å^3
• 极化表面积: 84.07 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: 6
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.65
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6