1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 785312
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(=O)c1ccco1)c1cccc(c1F)F
• InChI: InChI=1S/C20H19F2N3O3/c1-13-16(23-19(28-13)14-4-2-5-15(21)18(14)22)12-24-7-9-25(10-8-24)20(26)17-6-3-11-27-17/h2-6,11H,7-10,12H2,1H3
• InChIKey: XOJHQOXDGXYIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1818728
• LogD (pH = 7.4): 2.431845
• Log P: 2.4361763
• 摩尔折射率: 108.8547 cm^3
• 极化性: 37.08983 Å^3
• 极化表面积: 62.72 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: 2.47
• LOG S: -3.49
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4