[(3,5-dimethoxyphenyl)methyl]({[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl})amine

• ChemBase编号: 413265
• 分子式: C26H25FN2O2
• 平均质量: 416.4873032
• 单一同位素质量: 416.19000627
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCc1cc(cc(c1)OC)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cc(CNCc2cc3cc(C)ccc3nc2c2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C26H25FN2O2/c1-17-4-9-25-20(10-17)13-21(26(29-25)19-5-7-22(27)8-6-19)16-28-15-18-11-23(30-2)14-24(12-18)31-3/h4-14,28H,15-16H2,1-3H3
• InChIKey: FPTDMDOYGAGILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl})amine
• 别名: (3,5-dimethoxybenzyl){[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7443104
• LogD (pH = 7.4): 4.208507
• Log P: 5.787579
• 摩尔折射率: 120.7881 cm^3
• 极化性: 49.201263 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.02
• LOG S: -5.38
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5