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

• ChemBase编号: 78838
• 分子式: C18H16BrCl2N3O2
• 平均质量: 457.14854
• 单一同位素质量: 454.98029413
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)NCC[n+]1ccccc1.[Br-]
• Canonical SMILES: O=C(c1c(C)onc1c1c(Cl)cccc1Cl)NCC[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C18H15Cl2N3O2.BrH/c1-12-15(18(24)21-8-11-23-9-3-2-4-10-23)17(22-25-12)16-13(19)6-5-7-14(16)20;/h2-7,9-10H,8,11H2,1H3;1H
• InChIKey: MQQCBISVESFXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}ethyl)pyridin-1-ium bromide
• IUPAC传统名: 1-(2-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}ethyl)pyridin-1-ium bromide
• 别名: 1-[2-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)ethyl]pyridinium bromide

登记号

• MDL号: MFCD00205984
• PubChem SID: 162043601
• PubChem CID: 2774341

理论计算性质

• Acid pKa: 13.755522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.50648624
• LogD (pH = 7.4): -0.5064862
• Log P: -0.506486
• 摩尔折射率: 99.0861 cm^3
• 极化性: 38.26709 Å^3
• 极化表面积: 59.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true