[(3,5-dimethoxyphenyl)methyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine

• ChemBase编号: 588866
• 分子式: C26H25FN2O3
• 平均质量: 432.4867032
• 单一同位素质量: 432.18492089
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCc1cc(cc(c1)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2c2cccc(c2)OC)F)cc(c1)OC
• InChI: InChI=1S/C26H25FN2O3/c1-30-22-6-4-5-19(12-22)26-20(11-18-7-8-21(27)13-25(18)29-26)16-28-15-17-9-23(31-2)14-24(10-17)32-3/h4-14,28H,15-16H2,1-3H3
• InChIKey: KJJQJJMRWYLFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• 别名: (3,5-dimethoxybenzyl){[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0793366
• LogD (pH = 7.4): 3.5523522
• Log P: 5.116486
• 摩尔折射率: 122.2101 cm^3
• 极化性: 49.925453 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.65
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5