2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 537618
• 分子式: C20H26F2N4O2
• 平均质量: 392.4428464
• 单一同位素质量: 392.20238253
• SMILES: c1(nc(c(o1)C)CN1CCN(CC(=O)NC(C)C)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1nc(oc1C)c1cc(F)ccc1F)C
• InChI: InChI=1S/C20H26F2N4O2/c1-13(2)23-19(27)12-26-8-6-25(7-9-26)11-18-14(3)28-20(24-18)16-10-15(21)4-5-17(16)22/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,27)
• InChIKey: CROMWACUBVIZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.103791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77569807
• LogD (pH = 7.4): 1.8903518
• Log P: 1.9629606
• 摩尔折射率: 113.493 cm^3
• 极化性: 39.667233 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.46
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5