4-(dimethyl-1,2-oxazole-4-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 542480
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(onc1C)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H17N3O3/c1-11-15(12(2)22-17-11)16(21)18-8-9-19(14(20)10-18)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3
• InChIKey: VRKFZGNKVHEJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5715322
• LogD (pH = 7.4): 0.5715413
• Log P: 0.5715415
• 摩尔折射率: 81.6218 cm^3
• 极化性: 30.150959 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.64
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2