1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 613669
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O3/c1-16-21(25-22(30-16)18-4-3-5-19(24)14-18)15-26-10-12-27(13-11-26)23(28)17-6-8-20(29-2)9-7-17/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: YSCNOLLAXSUEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• 别名: 1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6256006
• LogD (pH = 7.4): 3.0657227
• Log P: 3.0755565
• 摩尔折射率: 122.7106 cm^3
• 极化性: 42.95982 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: 3.43
• LOG S: -3.77
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4