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

• ChemBase编号: 645816
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-3-17-20-15(2)18(25-17)19(23)22-11-9-21(10-12-22)13-14-24-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3
• InChIKey: PJCPITSQOFJQCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73235625
• LogD (pH = 7.4): 1.5474392
• Log P: 1.5792707
• 摩尔折射率: 95.7781 cm^3
• 极化性: 36.649757 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6