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

• ChemBase编号: 742281
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1)F)CCn1cccn1
• InChI: InChI=1S/C18H21FN4O/c1-3-22(11-12-23-10-4-9-20-23)13-17-14(2)24-18(21-17)15-5-7-16(19)8-6-15/h4-10H,3,11-13H2,1-2H3
• InChIKey: ICBCBPDCOKZVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 0.9503278
• LogD (pH = 7.4): 2.565813
• Log P: 2.8914282
• 摩尔折射率: 112.9966 cm^3
• 极化性: 35.053925 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: 3.07
• LOG S: -3.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6