{[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 396073
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)F)CNCCN1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCCN1CCOCC1)c1cscc1
• InChI: InChI=1S/C20H22FN3OS/c21-18-2-1-15-11-17(13-22-4-5-24-6-8-25-9-7-24)20(23-19(15)12-18)16-3-10-26-14-16/h1-3,10-12,14,22H,4-9,13H2
• InChIKey: AQASLIWUOZBPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[7-fluoro-2-(3-thienyl)-3-quinolinyl]methyl}-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.226792
• LogD (pH = 7.4): 1.3633547
• Log P: 3.445613
• 摩尔折射率: 102.4073 cm^3
• 极化性: 42.113117 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.77
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6