N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1,2-oxazolidin-2-yl)pyridine-3-carboxamide

• ChemBase编号: 515409
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2OCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCO1
• InChI: InChI=1S/C15H18N4O2S/c1-2-12-10-22-14(18-12)9-17-15(20)11-4-5-13(16-8-11)19-6-3-7-21-19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,17,20)
• InChIKey: QOZQFXYZWSLXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1,2-oxazolidin-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1,2-oxazolidin-2-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-isoxazolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.029752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7096112
• LogD (pH = 7.4): 1.7109171
• Log P: 1.7109339
• 摩尔折射率: 94.7273 cm^3
• 极化性: 31.75602 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4