1-{5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pentyl}pyridin-1-ium chloride

• ChemBase编号: 81215
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: n1c(cc(o1)C)NC(=O)CCCCC[n+]1ccccc1.[Cl-]
• Canonical SMILES: O=C(Nc1noc(c1)C)CCCCC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C15H19N3O2.ClH/c1-13-12-14(17-20-13)16-15(19)8-4-2-5-9-18-10-6-3-7-11-18;/h3,6-7,10-12H,2,4-5,8-9H2,1H3;1H
• InChIKey: DLHQAAAWMWUWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pentyl}pyridin-1-ium chloride
• IUPAC传统名: 1-{5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pentyl}pyridin-1-ium chloride
• 别名: 1-{6-[(5-methylisoxazol-3-yl)amino]-6-oxohexyl}pyridinium chloride

登记号

• MDL号: MFCD00112204
• PubChem SID: 162068334
• PubChem CID: 2777069

理论计算性质

• Acid pKa: 11.258061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7021353
• LogD (pH = 7.4): -1.7021915
• Log P: -1.7021343
• 摩尔折射率: 79.98 cm^3
• 极化性: 29.198704 Å^3
• 极化表面积: 59.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true