2-hydroxy-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 351492
• 分子式: C15H13N3O2S2
• 平均质量: 331.41262
• 单一同位素质量: 331.04491867
• SMILES: n1c(scc1CN(C(=O)c1c(nccc1)O)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccnc1O)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H13N3O2S2/c1-18(15(20)11-4-2-6-16-13(11)19)8-10-9-22-14(17-10)12-5-3-7-21-12/h2-7,9H,8H2,1H3,(H,16,19)
• InChIKey: CAVODDJZWSLWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• 别名: 2-hydroxy-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.01568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2610564
• LogD (pH = 7.4): 3.2600772
• Log P: 3.2611141
• 摩尔折射率: 96.3576 cm^3
• 极化性: 32.92099 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4