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

• ChemBase编号: 437141
• 分子式: C17H20F2N2O
• 平均质量: 306.3503064
• 单一同位素质量: 306.15436971
• SMILES: c1(c(CNC(CCC)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CCCC(NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H20F2N2O/c1-3-5-12(2)21-11-13-6-4-9-20-17(13)22-14-7-8-15(18)16(19)10-14/h4,6-10,12,21H,3,5,11H2,1-2H3
• InChIKey: WMGWXYURLVTVSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3222016
• LogD (pH = 7.4): 2.642995
• Log P: 4.434545
• 摩尔折射率: 82.4286 cm^3
• 极化性: 31.651888 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.85
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7