2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 749923
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-15-13-17(24-19-15)14-18(22)21-9-7-20(8-10-21)11-12-23-16-5-3-2-4-6-16/h2-6,13H,7-12,14H2,1H3
• InChIKey: QLRMHCNIGHPNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
• 别名: 1-[(3-methyl-5-isoxazolyl)acetyl]-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): 0.010101073
• LogD (pH = 7.4): 1.09207
• Log P: 1.1584895
• 摩尔折射率: 91.4945 cm^3
• 极化性: 35.090416 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: 1.47
• LOG S: -2.86
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6