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

• ChemBase编号: 667540
• 分子式: C15H16F2N2O
• 平均质量: 278.2971464
• 单一同位素质量: 278.12306958
• SMILES: c1(c(CNC(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C15H16F2N2O/c1-10(2)19-9-11-4-3-7-18-15(11)20-12-5-6-13(16)14(17)8-12/h3-8,10,19H,9H2,1-2H3
• InChIKey: UVDVUBPHGQTVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}(propan-2-yl)amine
• IUPAC传统名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}(isopropyl)amine
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41871813
• LogD (pH = 7.4): 1.8731511
• Log P: 3.4674537
• 摩尔折射率: 73.3036 cm^3
• 极化性: 27.98409 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.25
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4