N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 843743
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: c1(nc2c(cc1CNC1CCCC1)ccc(c2)SC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc(SC)ccc2cc1CNC1CCCC1)OC
• InChI: InChI=1S/C24H28N2O2S/c1-27-19-9-11-23(28-2)21(13-19)24-17(15-25-18-6-4-5-7-18)12-16-8-10-20(29-3)14-22(16)26-24/h8-14,18,25H,4-7,15H2,1-3H3
• InChIKey: BWOAFIAAMNKLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• 别名: N-{[2-(2,5-dimethoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.163556
• LogD (pH = 7.4): 2.740847
• Log P: 5.3899016
• 摩尔折射率: 120.09 cm^3
• 极化性: 49.77007 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.64
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4