{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(2-fluorophenyl)ethyl]amine

• ChemBase编号: 567980
• 分子式: C22H23ClFN3O
• 平均质量: 399.8889232
• 单一同位素质量: 399.15136827
• SMILES: c1(nc2c(cc1CNCCc1c(F)cccc1)ccc(c2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCCc1ccccc1F)N1CCOCC1
• InChI: InChI=1S/C22H23ClFN3O/c23-19-6-5-17-13-18(15-25-8-7-16-3-1-2-4-20(16)24)22(26-21(17)14-19)27-9-11-28-12-10-27/h1-6,13-14,25H,7-12,15H2
• InChIKey: ZIAZOOCJNNXZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(2-fluorophenyl)ethyl]amine
• IUPAC传统名: {[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(2-fluorophenyl)ethyl]amine
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(2-fluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8548671
• LogD (pH = 7.4): 3.2592194
• Log P: 4.933131
• 摩尔折射率: 111.4327 cm^3
• 极化性: 43.482883 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 5.17
• LOG S: -5.33
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6