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

• ChemBase编号: 610983
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc(c(o1)C)CN1CC(=O)NCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H23N3O4/c1-11-15(23-3)6-5-13(17(11)24-4)18-20-14(12(2)25-18)9-21-8-7-19-16(22)10-21/h5-6H,7-10H2,1-4H3,(H,19,22)
• InChIKey: GSGXADODJWKOGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.480346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95371866
• LogD (pH = 7.4): 1.081704
• Log P: 1.0836082
• 摩尔折射率: 103.8413 cm^3
• 极化性: 36.379704 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5