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

• ChemBase编号: 369059
• 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)CNCc1c(c(OC)ccc1)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNCc1cccc(c1OC)OC
• InChI: InChI=1S/C26H25FN2O3/c1-30-22-8-4-6-18(13-22)25-20(12-17-10-11-21(27)14-23(17)29-25)16-28-15-19-7-5-9-24(31-2)26(19)32-3/h4-14,28H,15-16H2,1-3H3
• InChIKey: XJZBRKBENCEPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• 别名: (2,3-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): 2.2762656
• LogD (pH = 7.4): 3.9321249
• Log P: 5.116486
• 摩尔折射率: 122.2101 cm^3
• 极化性: 49.927227 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: 4.22
• LOG S: -4.5
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5