N-{[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopropanamine

• ChemBase编号: 650125
• 分子式: C17H15FN2S
• 平均质量: 298.3778032
• 单一同位素质量: 298.09399771
• SMILES: n1c(c(cc2c1cc(cc2)F)CNC1CC1)c1cscc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNC1CC1)c1cscc1
• InChI: InChI=1S/C17H15FN2S/c18-14-2-1-11-7-13(9-19-15-3-4-15)17(20-16(11)8-14)12-5-6-21-10-12/h1-2,5-8,10,15,19H,3-4,9H2
• InChIKey: KRLBFEKICGALOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopropanamine
• IUPAC传统名: N-{[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopropanamine
• 别名: N-{[7-fluoro-2-(3-thienyl)-3-quinolinyl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9266533
• LogD (pH = 7.4): 1.9556987
• Log P: 4.1110334
• 摩尔折射率: 82.5249 cm^3
• 极化性: 34.387558 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: 3.43
• LOG S: -4.06
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4