3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)propan-1-ol

• ChemBase编号: 705191
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNCCCO)OCCc1ccccc1
• Canonical SMILES: OCCCNCc1cc2ccc(cc2nc1OCCc1ccccc1)Cl
• InChI: InChI=1S/C21H23ClN2O2/c22-19-8-7-17-13-18(15-23-10-4-11-25)21(24-20(17)14-19)26-12-9-16-5-2-1-3-6-16/h1-3,5-8,13-14,23,25H,4,9-12,15H2
• InChIKey: FAYPPKUSPWUSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)propan-1-ol
• IUPAC传统名: 3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)propan-1-ol
• 别名: 3-({[7-chloro-2-(2-phenylethoxy)-3-quinolinyl]methyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2494645
• LogD (pH = 7.4): 2.8919303
• Log P: 4.1130724
• 摩尔折射率: 105.3341 cm^3
• 极化性: 42.207417 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -5.15
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 9