N-[2-(dimethylamino)ethyl]-2-fluoro-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 403972
• 分子式: C26H26FN3OS2
• 平均质量: 479.6325432
• 单一同位素质量: 479.15013269
• SMILES: n1c(c(CN(C(=O)c2c(F)cccc2)CCN(C)C)cc2c1cc(SC)cc2)c1sccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccccc1F)CCN(C)C)c1cccs1
• InChI: InChI=1S/C26H26FN3OS2/c1-29(2)12-13-30(26(31)21-7-4-5-8-22(21)27)17-19-15-18-10-11-20(32-3)16-23(18)28-25(19)24-9-6-14-33-24/h4-11,14-16H,12-13,17H2,1-3H3
• InChIKey: GRNDDPKCFFREGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8991137
• LogD (pH = 7.4): 4.654737
• Log P: 5.7531533
• 摩尔折射率: 136.1122 cm^3
• 极化性: 54.266632 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.66
• LOG S: -5.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6