3-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 364177
• 分子式: C19H23F2N3O3S
• 平均质量: 411.4660264
• 单一同位素质量: 411.14281905
• SMILES: c1(nc(c(o1)C)CN1CCN(C2CS(=O)(=O)CC2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)C1CCS(=O)(=O)C1)C)F
• InChI: InChI=1S/C19H23F2N3O3S/c1-13-18(22-19(27-13)16-10-14(20)2-3-17(16)21)11-23-5-7-24(8-6-23)15-4-9-28(25,26)12-15/h2-3,10,15H,4-9,11-12H2,1H3
• InChIKey: BVONGYDWJJKALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4918934
• LogD (pH = 7.4): 1.0597347
• Log P: 1.0749445
• 摩尔折射率: 112.0731 cm^3
• 极化性: 40.11561 Å^3
• 极化表面积: 66.65 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.55
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4