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

• ChemBase编号: 570487
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(nc(c(o1)C)CN1CC(=O)NCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCNC(=O)C1)OC
• InChI: InChI=1S/C17H21N3O4/c1-11-14(9-20-7-6-18-16(21)10-20)19-17(24-11)13-8-12(22-2)4-5-15(13)23-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,21)
• InChIKey: WAOQJYFTXYBZGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44644615
• LogD (pH = 7.4): 0.5683858
• Log P: 0.57018673
• 摩尔折射率: 98.8001 cm^3
• 极化性: 34.619473 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: 0.33
• LOG S: -3.21
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5