{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 336420
• 分子式: C19H17F2N3O
• 平均质量: 341.3545864
• 单一同位素质量: 341.13396862
• SMILES: c1(Oc2c(cc(cc2)F)F)c(CNCc2nc(ccc2)C)cccn1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNCc1cccc(n1)C
• InChI: InChI=1S/C19H17F2N3O/c1-13-4-2-6-16(24-13)12-22-11-14-5-3-9-23-19(14)25-18-8-7-15(20)10-17(18)21/h2-10,22H,11-12H2,1H3
• InChIKey: XCZONPCQPWMFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(2,4-difluorophenoxy)-3-pyridinyl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7128409
• LogD (pH = 7.4): 3.199663
• Log P: 3.4137135
• 摩尔折射率: 90.6612 cm^3
• 极化性: 34.749924 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.76
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6