6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 596637
• 分子式: C17H18FN3OS
• 平均质量: 331.4077232
• 单一同位素质量: 331.11546143
• SMILES: n1c(scc1C)CCCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCc1scc(n1)C
• InChI: InChI=1S/C17H18FN3OS/c1-11-10-23-17(20-11)3-2-6-19-9-13-8-16(22)14-7-12(18)4-5-15(14)21-13/h4-5,7-8,10,19H,2-3,6,9H2,1H3,(H,21,22)
• InChIKey: HWQOQIALQACUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[3-(4-methyl-1,3-thiazol-2-yl)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.9566555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.036436614
• LogD (pH = 7.4): 1.7498296
• Log P: 2.592556
• 摩尔折射率: 88.0963 cm^3
• 极化性: 35.12954 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.77
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6