1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 583340
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(coc1C)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-15-18-16(14-22-15)13-20-9-7-19(8-10-20)11-12-21-17-5-3-2-4-6-17/h2-6,14H,7-13H2,1H3
• InChIKey: OFDNJOBNRQVOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-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): -0.40213358
• LogD (pH = 7.4): 1.2192655
• Log P: 1.5522398
• 摩尔折射率: 85.8309 cm^3
• 极化性: 33.553864 Å^3
• 极化表面积: 41.74 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: 0.69
• LOG S: -0.98
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6