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

• ChemBase编号: 594717
• 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(Cc3cc(cc(c3)C)C)CC2)nc(oc1C)C
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-7-13(2)9-16(8-12)10-21-5-6-22(11-17(21)23)19(24)18-14(3)25-15(4)20-18/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: QAFRPIAWORLUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402079
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6197896
• LogD (pH = 7.4): 1.6197898
• Log P: 1.6197898
• 摩尔折射率: 95.2838 cm^3
• 极化性: 35.515114 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: 0.09
• LOG S: -3.08
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3