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

• ChemBase编号: 575375
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1c(cc(o1)CNC(Cn1ncnc1)C)c1ccc(cc1)F
• Canonical SMILES: CC(Cn1ncnc1)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN5O/c1-11(8-21-10-17-9-19-21)18-7-14-6-15(20-22-14)12-2-4-13(16)5-3-12/h2-6,9-11,18H,7-8H2,1H3
• InChIKey: RMZLJRDRKSOPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21993624
• LogD (pH = 7.4): 1.4709629
• Log P: 1.9515551
• 摩尔折射率: 92.1914 cm^3
• 极化性: 31.253153 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.85
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6