1-[(3,4-dimethylphenyl)methyl]-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 354951
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)ncoc1C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-4-5-15(8-13(12)2)9-20-6-7-21(10-16(20)22)18(23)17-14(3)24-11-19-17/h4-5,8,11H,6-7,9-10H2,1-3H3
• InChIKey: FSCSHFMJERKQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40208
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4967251
• LogD (pH = 7.4): 1.4967251
• Log P: 1.4967251
• 摩尔折射率: 90.8431 cm^3
• 极化性: 33.754745 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: 0.41
• LOG S: -1.94
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3