{[2-(difluoromethoxy)phenyl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 735688
• 分子式: C13H14F2N2OS
• 平均质量: 284.3248664
• 单一同位素质量: 284.07949052
• SMILES: n1c(scc1)CN(Cc1c(OC(F)F)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OC(F)F)Cc1nccs1
• InChI: InChI=1S/C13H14F2N2OS/c1-17(9-12-16-6-7-19-12)8-10-4-2-3-5-11(10)18-13(14)15/h2-7,13H,8-9H2,1H3
• InChIKey: DQKLUADXSQCBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4009366
• LogD (pH = 7.4): 3.116271
• Log P: 3.140162
• 摩尔折射率: 70.2208 cm^3
• 极化性: 26.75397 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.06
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6