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

• ChemBase编号: 854199
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: n1c(oc(c1CN1CCN(C(=O)c2occc2)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C20H19F2N3O3/c1-13-17(23-19(28-13)14-9-15(21)11-16(22)10-14)12-24-4-6-25(7-5-24)20(26)18-3-2-8-27-18/h2-3,8-11H,4-7,12H2,1H3
• InChIKey: CRXSEYNHJXDRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[2-(3,5-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): 2.162576
• LogD (pH = 7.4): 2.4314032
• Log P: 2.4361763
• 摩尔折射率: 108.8547 cm^3
• 极化性: 37.087353 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: 2.54
• LOG S: -3.69
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4