5,6,7-trimethoxy-N,N-dimethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-amine

• ChemBase编号: 323672
• 分子式: C23H26F3N3O3
• 平均质量: 449.4660496
• 单一同位素质量: 449.19262637
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1cccc(c1)C(F)(F)F)c(n2)N(C)C
• InChI: InChI=1S/C23H26F3N3O3/c1-29(2)22-15(13-27-12-14-7-6-8-16(9-14)23(24,25)26)10-17-18(28-22)11-19(30-3)21(32-5)20(17)31-4/h6-11,27H,12-13H2,1-5H3
• InChIKey: XUYJAENJKLCVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-N,N-dimethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-amine
• IUPAC传统名: 5,6,7-trimethoxy-N,N-dimethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-amine
• 别名: 5,6,7-trimethoxy-N,N-dimethyl-3-({[3-(trifluoromethyl)benzyl]amino}methyl)-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5845939
• LogD (pH = 7.4): 3.4676726
• Log P: 4.5210586
• 摩尔折射率: 117.9453 cm^3
• 极化性: 45.06344 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.68
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4