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

• ChemBase编号: 678897
• 分子式: C28H29FN2O4
• 平均质量: 476.5392632
• 单一同位素质量: 476.21113564
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCc1cc(c(c(c1)OC)OC)OC)OCc1cc(F)ccc1
• Canonical SMILES: COc1cc(CNCc2cc3cc(C)ccc3nc2OCc2cccc(c2)F)cc(c1OC)OC
• InChI: InChI=1S/C28H29FN2O4/c1-18-8-9-24-21(10-18)14-22(28(31-24)35-17-19-6-5-7-23(29)11-19)16-30-15-20-12-25(32-2)27(34-4)26(13-20)33-3/h5-14,30H,15-17H2,1-4H3
• InChIKey: WEWJFDICBVHDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: ({2-[(3-fluorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)(3,4,5-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.343783
• LogD (pH = 7.4): 5.0756173
• Log P: 5.7580914
• 摩尔折射率: 133.8764 cm^3
• 极化性: 52.816418 Å^3
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.74
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 7