{[2-(difluoromethoxy)phenyl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 513175
• 分子式: C15H20F2N4O
• 平均质量: 310.3423064
• 单一同位素质量: 310.16051772
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(OC(F)F)cccc1)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1ccccc1OC(F)F)C
• InChI: InChI=1S/C15H20F2N4O/c1-3-8-21-11-18-19-14(21)10-20(2)9-12-6-4-5-7-13(12)22-15(16)17/h4-7,11,15H,3,8-10H2,1-2H3
• InChIKey: XUWYXFPUWGJBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[2-(difluoromethoxy)phenyl]-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0984285
• LogD (pH = 7.4): 2.497042
• Log P: 2.5054538
• 摩尔折射率: 82.3527 cm^3
• 极化性: 30.328905 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.69
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8