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

• ChemBase编号: 776506
• 分子式: C15H16F2N2OS
• 平均质量: 310.3621464
• 单一同位素质量: 310.09514058
• SMILES: c1(nc(c(o1)C)CN1CCSCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C15H16F2N2OS/c1-10-14(9-19-4-6-21-7-5-19)18-15(20-10)12-3-2-11(16)8-13(12)17/h2-3,8H,4-7,9H2,1H3
• InChIKey: VMAQNFUXYBXZCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3825529
• LogD (pH = 7.4): 2.6863484
• Log P: 2.8089
• 摩尔折射率: 90.8321 cm^3
• 极化性: 30.77199 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.35
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3