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

• ChemBase编号: 705589
• 分子式: C17H18F2N2O
• 平均质量: 304.3344264
• 单一同位素质量: 304.13871965
• SMILES: c1(c(Oc2c(CNC3CCC3)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNC1CCC1
• InChI: InChI=1S/C17H18F2N2O/c1-11-7-8-14(16(19)15(11)18)22-17-12(4-3-9-20-17)10-21-13-5-2-6-13/h3-4,7-9,13,21H,2,5-6,10H2,1H3
• InChIKey: UZRXUFGKOSRZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1039374
• LogD (pH = 7.4): 2.6103253
• Log P: 4.117625
• 摩尔折射率: 80.9896 cm^3
• 极化性: 30.860153 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: 3.54
• LOG S: -4.11
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5