1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperazine

• ChemBase编号: 492091
• 分子式: C16H17F2N3O3
• 平均质量: 337.3212864
• 单一同位素质量: 337.12379786
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C16H17F2N3O3/c1-20-5-7-21(8-6-20)16(22)12-9-24-14(19-12)10-23-13-4-2-3-11(17)15(13)18/h2-4,9H,5-8,10H2,1H3
• InChIKey: BVJUGSFVSQNJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperazine
• 别名: 1-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33588356
• LogD (pH = 7.4): 1.3205371
• Log P: 1.3714718
• 摩尔折射率: 82.1529 cm^3
• 极化性: 30.789717 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.71
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4