(1-benzothiophen-2-ylmethyl)({[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 431641
• 分子式: C23H17FN2S2
• 平均质量: 404.5228832
• 单一同位素质量: 404.08171877
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)F)CNCc1sc2c(c1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCc1cc2c(s1)cccc2)c1cscc1
• InChI: InChI=1S/C23H17FN2S2/c24-19-6-5-15-9-18(23(26-21(15)11-19)17-7-8-27-14-17)12-25-13-20-10-16-3-1-2-4-22(16)28-20/h1-11,14,25H,12-13H2
• InChIKey: LNUMHCPDRSWAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: (1-benzothien-2-ylmethyl){[7-fluoro-2-(3-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3030782
• LogD (pH = 7.4): 4.709357
• Log P: 6.378406
• 摩尔折射率: 113.0505 cm^3
• 极化性: 47.23622 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.26
• LOG S: -6.28
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5