4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 842999
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(ccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C)C
• InChI: InChI=1S/C19H23N3O3/c1-5-16-20-14(4)18(25-16)19(24)21-11-17(23)22(10-13(21)3)15-8-6-7-12(2)9-15/h6-9,13H,5,10-11H2,1-4H3
• InChIKey: RQNCMQXXDARLMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277493
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6229236
• LogD (pH = 7.4): 1.6229242
• Log P: 1.6229242
• 摩尔折射率: 94.1446 cm^3
• 极化性: 35.579906 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.69
• LOG S: -2.28
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3