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

• ChemBase编号: 318558
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O3/c1-15-20(24-22(29-15)16-6-8-17(23)9-7-16)13-25-10-11-26(21(27)14-25)18-4-3-5-19(12-18)28-2/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: ARSBPPJDAWECKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.526134
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6331394
• LogD (pH = 7.4): 2.7504733
• Log P: 2.7521944
• 摩尔折射率: 117.2276 cm^3
• 极化性: 41.321957 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: 4.22
• LOG S: -3.5
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4