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

• ChemBase编号: 572117
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1)c1cocc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C20H21N3O4/c1-14-18(21-20(27-14)15-6-9-26-13-15)11-22-7-8-23(19(24)12-22)16-4-3-5-17(10-16)25-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: STGRBMIZCWQRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[2-(3-furyl)-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): 1.6549603
• LogD (pH = 7.4): 1.7484065
• Log P: 1.749738
• 摩尔折射率: 109.5246 cm^3
• 极化性: 38.547855 Å^3
• 极化表面积: 71.95 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: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -1.92
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4