{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 753650
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: c1(nc(c(o1)C)CN(CCn1nccc1)CC)c1c(cc(cc1)F)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1F)F)CCn1cccn1
• InChI: InChI=1S/C18H20F2N4O/c1-3-23(9-10-24-8-4-7-21-24)12-17-13(2)25-18(22-17)15-6-5-14(19)11-16(15)20/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: RNPXUKIEIURCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1142105
• LogD (pH = 7.4): 2.7199862
• Log P: 3.03413
• 摩尔折射率: 113.213 cm^3
• 极化性: 34.760483 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.72
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6