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

• ChemBase编号: 417172
• 分子式: C24H24N2OS
• 平均质量: 388.52516
• 单一同位素质量: 388.1609344
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCC(c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCC(c1ccccc1)C)c1cscc1
• InChI: InChI=1S/C24H24N2OS/c1-17(18-6-4-3-5-7-18)14-25-15-21-12-19-8-9-22(27-2)13-23(19)26-24(21)20-10-11-28-16-20/h3-13,16-17,25H,14-15H2,1-2H3
• InChIKey: RGLZQWLRTYUINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}(2-phenylpropyl)amine
• IUPAC传统名: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}(2-phenylpropyl)amine
• 别名: N-{[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}-2-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4959748
• LogD (pH = 7.4): 3.0607338
• Log P: 5.7232027
• 摩尔折射率: 115.3997 cm^3
• 极化性: 47.605633 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 5.66
• LOG S: -5.68
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6