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

• ChemBase编号: 693760
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc(c(o1)C)CN1CC(=O)NCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H23N3O3/c1-11-12(2)16(23-4)6-5-14(11)18-20-15(13(3)24-18)9-21-8-7-19-17(22)10-21/h5-6H,7-10H2,1-4H3,(H,19,22)
• InChIKey: DEKOWAQDKZUWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6055815
• LogD (pH = 7.4): 1.7524648
• Log P: 1.7547008
• 摩尔折射率: 102.4193 cm^3
• 极化性: 35.606136 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4