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

• ChemBase编号: 615614
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)C)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN(C1C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H21N3O2/c1-11-6-4-5-7-14(11)17-19-15(13(3)22-17)10-20-9-8-18-16(21)12(20)2/h4-7,12H,8-10H2,1-3H3,(H,18,21)
• InChIKey: GSSGFDCPDNEEPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.749468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.717095
• LogD (pH = 7.4): 1.9634634
• Log P: 1.9677149
• 摩尔折射率: 95.4088 cm^3
• 极化性: 33.162952 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.53
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3