4-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 701213
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C19H25N3O3/c1-5-15-17(20-13-25-15)18(23)21-10-11-22(19(2,3)12-21)14-8-6-7-9-16(14)24-4/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: AZYHPEOYQXDBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5985465
• LogD (pH = 7.4): 2.5987809
• Log P: 2.598784
• 摩尔折射率: 97.0097 cm^3
• 极化性: 36.34597 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4