1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 623974
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-17-20-15(4)18(24-17)19(23)22-11-10-21(12-14(22)3)16-9-7-6-8-13(16)2/h6-9,14H,5,10-12H2,1-4H3
• InChIKey: UOTNHMZEZFUCCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.747886
• LogD (pH = 7.4): 2.7562304
• Log P: 2.7563376
• 摩尔折射率: 95.1844 cm^3
• 极化性: 35.50141 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3