1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyridin-1-ium chloride

• ChemBase编号: 78833
• 分子式: C12H13ClN2OS
• 平均质量: 268.76242
• 单一同位素质量: 268.04371173
• SMILES: [n+]1(ccccc1)CC(=O)NCc1cccs1.[Cl-]
• Canonical SMILES: O=C(C[n+]1ccccc1)NCc1cccs1.[Cl-]
• InChI: InChI=1S/C12H12N2OS.ClH/c15-12(10-14-6-2-1-3-7-14)13-9-11-5-4-8-16-11;/h1-8H,9-10H2;1H
• InChIKey: KBLVZGSIHWQKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyridin-1-ium chloride
• IUPAC传统名: 1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyridin-1-ium chloride
• 别名: N1-(2-thienylmethyl)-2-pyridinium-1-ylacetamide chloride

登记号

• MDL号: MFCD00204834
• PubChem SID: 162043596
• PubChem CID: 2774332

理论计算性质

• Acid pKa: 12.014524
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.6557238
• LogD (pH = 7.4): -2.655733
• Log P: -2.6557238
• 摩尔折射率: 64.3625 cm^3
• 极化性: 24.64271 Å^3
• 极化表面积: 32.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true