{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(propan-2-yl)amine

• ChemBase编号: 533969
• 分子式: C17H17ClN2S
• 平均质量: 316.84828
• 单一同位素质量: 316.08009723
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNC(C)C)c1cscc1
• Canonical SMILES: CC(NCc1cc2ccc(cc2nc1c1cscc1)Cl)C
• InChI: InChI=1S/C17H17ClN2S/c1-11(2)19-9-14-7-12-3-4-15(18)8-16(12)20-17(14)13-5-6-21-10-13/h3-8,10-11,19H,9H2,1-2H3
• InChIKey: UDNMSNDNLYVYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(propan-2-yl)amine
• IUPAC传统名: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(isopropyl)amine
• 别名: N-{[7-chloro-2-(3-thienyl)-3-quinolinyl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6620492
• LogD (pH = 7.4): 2.3770092
• Log P: 4.8801947
• 摩尔折射率: 89.0695 cm^3
• 极化性: 37.3617 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.26
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 3