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

• ChemBase编号: 761038
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O3/c22-16-5-4-8-18(13-16)27-15-20-23-19(14-28-20)21(26)25-11-9-24(10-12-25)17-6-2-1-3-7-17/h1-8,13-14H,9-12,15H2
• InChIKey: ZVVNGZMOBXYHII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.11626
• LogD (pH = 7.4): 3.1198442
• Log P: 3.11989
• 摩尔折射率: 102.435 cm^3
• 极化性: 38.33407 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5