{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 650675
• 分子式: C19H17F2N3O
• 平均质量: 341.3545864
• 单一同位素质量: 341.13396862
• SMILES: c1(c(Oc2c(CNCc3ncccc3)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNCc1ccccn1
• InChI: InChI=1S/C19H17F2N3O/c1-13-7-8-16(18(21)17(13)20)25-19-14(5-4-10-24-19)11-22-12-15-6-2-3-9-23-15/h2-10,22H,11-12H2,1H3
• InChIKey: OQRWBMABOPUAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.124263
• LogD (pH = 7.4): 3.5932014
• Log P: 3.7957647
• 摩尔折射率: 91.1109 cm^3
• 极化性: 34.748688 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: 2.29
• LOG S: -4.57
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6