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

• ChemBase编号: 786267
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(c2cc(cc(c2)C)C)CC1)c1cocc1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C21H23N3O3/c1-14-8-15(2)10-18(9-14)24-6-5-23(12-20(24)25)11-19-16(3)27-21(22-19)17-4-7-26-13-17/h4,7-10,13H,5-6,11-12H2,1-3H3
• InChIKey: YAPMYLHGUDLPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.530575
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.809178
• LogD (pH = 7.4): 2.932431
• Log P: 2.934252
• 摩尔折射率: 113.1438 cm^3
• 极化性: 39.545876 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.35
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4