1-{[4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}-4-(2-fluorophenyl)piperazine

• ChemBase编号: 589431
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CC=CC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)N1CC=CC1
• InChI: InChI=1S/C19H21FN4O2/c20-15-5-1-2-6-17(15)23-11-9-22(10-12-23)13-18-21-16(14-26-18)19(25)24-7-3-4-8-24/h1-6,14H,7-13H2
• InChIKey: RGNIAVRPCJCYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-{[4-(2,5-dihydropyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}-4-(2-fluorophenyl)piperazine
• 别名: 1-{[4-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1,3-oxazol-2-yl]methyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6590589
• LogD (pH = 7.4): 1.8471632
• Log P: 1.8501756
• 摩尔折射率: 98.2515 cm^3
• 极化性: 35.98627 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4