{[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 845714
• 分子式: C24H23FN2O3S
• 平均质量: 438.5144232
• 单一同位素质量: 438.14134183
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)F)CNCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2c2cscc2)F)cc(c1OC)OC
• InChI: InChI=1S/C24H23FN2O3S/c1-28-21-8-15(9-22(29-2)24(21)30-3)12-26-13-18-10-16-4-5-19(25)11-20(16)27-23(18)17-6-7-31-14-17/h4-11,14,26H,12-13H2,1-3H3
• InChIKey: SERYAZGODDCALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: 1-[7-fluoro-2-(3-thienyl)-3-quinolinyl]-N-(3,4,5-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8852836
• LogD (pH = 7.4): 3.394441
• Log P: 4.8969283
• 摩尔折射率: 119.3159 cm^3
• 极化性: 48.551826 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.79
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5