2-[({2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-oxazol-4-yl}methyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase编号: 86315
• 分子式: C19H13Cl2N3O3S
• 平均质量: 434.29582
• 单一同位素质量: 433.00546765
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)c1nc(co1)CSc1[n+](cccc1)[O-]
• Canonical SMILES: Cc1onc(c1c1occ(n1)CSc1cccc[n+]1[O-])c1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H13Cl2N3O3S/c1-11-16(18(23-27-11)17-13(20)5-4-6-14(17)21)19-22-12(9-26-19)10-28-15-7-2-3-8-24(15)25/h2-9H,10H2,1H3
• InChIKey: YSWPMGJIIPZEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-oxazol-4-yl}methyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC传统名: 2-[({2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-oxazol-4-yl}methyl)sulfanyl]pyridin-1-ium-1-olate
• 别名: 2-[({2-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-1,3-oxazol-4-yl}methyl)thio]pyridinium-1-olate

登记号

• MDL号: MFCD01934724
• PubChem SID: 162073431
• PubChem CID: 2798443

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9970548
• LogD (pH = 7.4): 3.997056
• Log P: 3.997056
• 摩尔折射率: 120.5858 cm^3
• 极化性: 43.167503 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true