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

• ChemBase编号: 353538
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-2-21-6-8-22(9-7-21)17(23)13-10-25-15(20-13)11-24-14-5-3-4-12(18)16(14)19/h3-5,10H,2,6-9,11H2,1H3
• InChIKey: KAIAHVRFIOGKAE-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-ethylpiperazine
• IUPAC传统名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-ethylpiperazine
• 别名: 1-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4530909
• LogD (pH = 7.4): 1.6398224
• Log P: 1.7282797
• 摩尔折射率: 86.9015 cm^3
• 极化性: 32.607117 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: 1.83
• LOG S: -2.07
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4