8-chloro-2-({[2-(5-methylthiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 382338
• 分子式: C17H17ClN2OS
• 平均质量: 332.84768
• 单一同位素质量: 332.07501185
• SMILES: c12c(c(cc(n1)CNCCc1sc(cc1)C)O)cccc2Cl
• Canonical SMILES: Cc1ccc(s1)CCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H17ClN2OS/c1-11-5-6-13(22-11)7-8-19-10-12-9-16(21)14-3-2-4-15(18)17(14)20-12/h2-6,9,19H,7-8,10H2,1H3,(H,20,21)
• InChIKey: HHGXGLDPMITHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({[2-(5-methylthiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-chloro-2-({[2-(5-methylthiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 8-chloro-2-({[2-(5-methyl-2-thienyl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.29
• LOG S: -4.28

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.921372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8989139
• LogD (pH = 7.4): 3.5940857
• Log P: 4.4922233
• 摩尔折射率: 90.915 cm^3
• 极化性: 36.404705 Å^3
• 极化表面积: 45.15 Å^2