1-cyclopentyl-4-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase编号: 344997
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-5-7-17(8-6-15)26-14-19-22-18(13-27-19)20(25)24-11-9-23(10-12-24)16-3-1-2-4-16/h5-8,13,16H,1-4,9-12,14H2
• InChIKey: KCZNEYASRLXOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• IUPAC传统名: 1-cyclopentyl-4-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• 别名: 1-cyclopentyl-4-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6083518
• LogD (pH = 7.4): 2.2387881
• Log P: 2.5834715
• 摩尔折射率: 98.3497 cm^3
• 极化性: 37.617558 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.98
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5