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

• ChemBase编号: 853203
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)nc(oc1C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-12-17(19-13(2)25-12)18(23)21-9-8-20(16(22)11-21)10-14-4-6-15(24-3)7-5-14/h4-7H,8-11H2,1-3H3
• InChIKey: SWSRUQHHZLBGLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40208
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4352756
• LogD (pH = 7.4): 0.43527573
• Log P: 0.43527573
• 摩尔折射率: 91.6646 cm^3
• 极化性: 34.53904 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.24
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4