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

• ChemBase编号: 575118
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: n1c(cc(o1)CNC(Cn1cncc1)C)c1ccc(cc1)F
• Canonical SMILES: CC(Cn1cncc1)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O/c1-12(10-21-7-6-18-11-21)19-9-15-8-16(20-22-15)13-2-4-14(17)5-3-13/h2-8,11-12,19H,9-10H2,1H3
• InChIKey: CIZMVUDEEPRZSK-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-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}[1-(imidazol-1-yl)propan-2-yl]amine
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-1-(1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3606673
• LogD (pH = 7.4): 1.6392779
• Log P: 2.3154206
• 摩尔折射率: 81.9654 cm^3
• 极化性: 32.128044 Å^3
• 极化表面积: 55.88 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.44
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6