3-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 640446
• 分子式: C12H12N2O2S
• 平均质量: 248.30088
• 单一同位素质量: 248.06194863
• SMILES: [n+]1(cc(C(=O)NCc2sc(cc2)C)ccc1)[O-]
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C12H12N2O2S/c1-9-4-5-11(17-9)7-13-12(15)10-3-2-6-14(16)8-10/h2-6,8H,7H2,1H3,(H,13,15)
• InChIKey: LUHUCFPBTZMREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[(5-methyl-2-thienyl)methyl]nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.650018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8529453
• LogD (pH = 7.4): 0.8529459
• Log P: 0.8529481
• 摩尔折射率: 67.7473 cm^3
• 极化性: 24.615374 Å^3
• 极化表面积: 56.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.1
• 极化表面积: 56.04 Å^2
• 可自由旋转的化学键: 3