3-({[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde

• ChemBase编号: 25877
• 分子式: C15H14F2N2O2S
• 平均质量: 324.3456664
• 单一同位素质量: 324.07440514
• SMILES: c1(nc(cc(n1)C)C(F)F)SCc1c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)CSc1nc(C)cc(n1)C(F)F)OC
• InChI: InChI=1S/C15H14F2N2O2S/c1-9-5-12(14(16)17)19-15(18-9)22-8-11-6-10(7-20)3-4-13(11)21-2/h3-7,14H,8H2,1-2H3
• InChIKey: UAJMJTLQDUMQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde
• IUPAC传统名: 3-({[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde
• 别名: 3-({[4-(Difluoromethyl)-6-methylpyrimidin-2-yl]-thio}methyl)-4-methoxybenzaldehyde

登记号

• MDL号: MFCD02253745
• PubChem SID: 160989184
• PubChem CID: 842745

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2095578
• LogD (pH = 7.4): 3.2096777
• Log P: 3.2096791
• 摩尔折射率: 82.458 cm^3
• 极化性: 30.552696 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false