[(3,5-dimethoxyphenyl)methyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 526554
• 分子式: C24H24N2O3S
• 平均质量: 420.52396
• 单一同位素质量: 420.15076364
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2c2cscc2)OC)cc(c1)OC
• InChI: InChI=1S/C24H24N2O3S/c1-27-20-5-4-17-10-19(24(26-23(17)12-20)18-6-7-30-15-18)14-25-13-16-8-21(28-2)11-22(9-16)29-3/h4-12,15,25H,13-14H2,1-3H3
• InChIKey: NPTIUFHVRPTQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: (3,5-dimethoxybenzyl){[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7120507
• LogD (pH = 7.4): 3.1777859
• Log P: 4.754226
• 摩尔折射率: 119.0995 cm^3
• 极化性: 48.941025 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.4
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5