4-(2,5-dimethoxyphenyl)-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol

• ChemBase编号: 440301
• 分子式: C23H22F3NO3
• 平均质量: 417.4208896
• 单一同位素质量: 417.15517823
• SMILES: C(c1cc(CNCc2cc(c3c(ccc(c3)OC)OC)ccc2O)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(c1)CNCc1cccc(c1)C(F)(F)F)O)OC
• InChI: InChI=1S/C23H22F3NO3/c1-29-19-7-9-22(30-2)20(12-19)16-6-8-21(28)17(11-16)14-27-13-15-4-3-5-18(10-15)23(24,25)26/h3-12,27-28H,13-14H2,1-2H3
• InChIKey: WFVZUYSZISVRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol
• 别名: 2',5'-dimethoxy-3-({[3-(trifluoromethyl)benzyl]amino}methyl)-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.019301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1185575
• LogD (pH = 7.4): 3.5018826
• Log P: 4.1106358
• 摩尔折射率: 109.9358 cm^3
• 极化性: 42.621365 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.44
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5