1-(dimethyl-1,3-oxazole-5-carbonyl)-3-phenylpiperazine

• ChemBase编号: 419837
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCNC(C1)c1ccccc1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-15(21-12(2)18-11)16(20)19-9-8-17-14(10-19)13-6-4-3-5-7-13/h3-7,14,17H,8-10H2,1-2H3
• InChIKey: MYIAOJJCWIGWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-3-phenylpiperazine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-3-phenylpiperazine
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.070296
• LogD (pH = 7.4): 0.41955134
• Log P: 0.6358775
• 摩尔折射率: 79.5871 cm^3
• 极化性: 30.439373 Å^3
• 极化表面积: 58.37 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: 1
• Log P: -0.48
• LOG S: -2.18
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2