[2-(2,5-difluorophenyl)ethyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 705058
• 分子式: C14H16F2N2S
• 平均质量: 282.3520464
• 单一同位素质量: 282.10022596
• SMILES: c1(nccs1)C(N(CCc1c(ccc(c1)F)F)C)C
• Canonical SMILES: CN(C(c1nccs1)C)CCc1cc(F)ccc1F
• InChI: InChI=1S/C14H16F2N2S/c1-10(14-17-6-8-19-14)18(2)7-5-11-9-12(15)3-4-13(11)16/h3-4,6,8-10H,5,7H2,1-2H3
• InChIKey: RVHYVZBLVOCRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,5-difluorophenyl)ethyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: [2-(2,5-difluorophenyl)ethyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-[2-(2,5-difluorophenyl)ethyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6251005
• LogD (pH = 7.4): 3.2160482
• Log P: 3.5139043
• 摩尔折射率: 73.4304 cm^3
• 极化性: 27.721514 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.74
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5