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

• ChemBase编号: 341714
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: n1(c(ncc1CNCc1c(Oc2c(c(c(cc2)C)F)F)nccc1)C)C
• Canonical SMILES: Fc1c(C)ccc(c1F)Oc1ncccc1CNCc1cnc(n1C)C
• InChI: InChI=1S/C19H20F2N4O/c1-12-6-7-16(18(21)17(12)20)26-19-14(5-4-8-23-19)9-22-10-15-11-24-13(2)25(15)3/h4-8,11,22H,9-10H2,1-3H3
• InChIKey: SPFYRGPJXKFLIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7528945
• LogD (pH = 7.4): 2.6535656
• Log P: 3.0802372
• 摩尔折射率: 95.9597 cm^3
• 极化性: 36.011395 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.77
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6