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

• ChemBase编号: 396425
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C23H24FN3O3/c1-16-20(25-22(30-16)17-7-9-18(10-8-17)23(28)29-2)15-26-11-13-27(14-12-26)21-6-4-3-5-19(21)24/h3-10H,11-15H2,1-2H3
• InChIKey: WUXBCYAAEPWCHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.038759
• LogD (pH = 7.4): 3.9991019
• Log P: 4.0467563
• 摩尔折射率: 123.8295 cm^3
• 极化性: 43.1689 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: 3.62
• LOG S: -5.09
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5