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

• ChemBase编号: 371192
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-14-16(18-13-23-14)17(21)20-9-7-19(8-10-20)11-12-22-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: IJIHUGQUHZAJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(5-methyl-1,3-oxazol-4-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): 0.40392625
• LogD (pH = 7.4): 1.2545345
• Log P: 1.2897104
• 摩尔折射率: 87.0192 cm^3
• 极化性: 33.051888 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.95
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5