{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 706398
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: n1c(c([nH]c1CC)CNCc1c(Oc2c(c(c(cc2)C)F)F)nccc1)C
• Canonical SMILES: CCc1nc(c([nH]1)CNCc1cccnc1Oc1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C20H22F2N4O/c1-4-17-25-13(3)15(26-17)11-23-10-14-6-5-9-24-20(14)27-16-8-7-12(2)18(21)19(16)22/h5-9,23H,4,10-11H2,1-3H3,(H,25,26)
• InChIKey: FPQHSRVFMFYSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 1-[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]-N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.4680805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0572393
• LogD (pH = 7.4): 3.2365136
• Log P: 3.6884673
• 摩尔折射率: 100.2814 cm^3
• 极化性: 37.84878 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.26
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6