N-({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)oxolan-3-amine

• ChemBase编号: 847748
• 分子式: C22H23ClN2O2S
• 平均质量: 414.94822
• 单一同位素质量: 414.11687667
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNC1CCOC1)OCc1c(Cl)cccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC1COCC1)OCc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O2S/c1-28-19-7-6-15-10-17(12-24-18-8-9-26-14-18)22(25-21(15)11-19)27-13-16-4-2-3-5-20(16)23/h2-7,10-11,18,24H,8-9,12-14H2,1H3
• InChIKey: LBUMBEZGIIYPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)oxolan-3-amine
• IUPAC传统名: N-({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)oxolan-3-amine
• 别名: N-{[2-[(2-chlorobenzyl)oxy]-7-(methylthio)-3-quinolinyl]methyl}tetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3295705
• LogD (pH = 7.4): 4.0491705
• Log P: 4.983997
• 摩尔折射率: 115.7904 cm^3
• 极化性: 46.50523 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.11
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6