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

• ChemBase编号: 519187
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H22FN3O3/c20-15-3-5-16(6-4-15)25-13-18-21-17(12-26-18)19(24)23-9-7-22(8-10-23)11-14-1-2-14/h3-6,12,14H,1-2,7-11,13H2
• InChIKey: FWMYCWWXJOXORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• 别名: 1-(cyclopropylmethyl)-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): 0.2922033
• LogD (pH = 7.4): 1.7907621
• Log P: 2.009347
• 摩尔折射率: 93.8785 cm^3
• 极化性: 35.787117 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 2.23
• LOG S: -2.39
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6