N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 636190
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(nc(cs1)CNC(=O)c1noc(c1)CCC)N(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-4-5-10-6-11(16-19-10)12(18)14-7-9-8-20-13(15-9)17(2)3/h6,8H,4-5,7H2,1-3H3,(H,14,18)
• InChIKey: OTDDUVNEWUFAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.218526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2212281
• LogD (pH = 7.4): 2.2216308
• Log P: 2.221642
• 摩尔折射率: 78.5785 cm^3
• 极化性: 28.720673 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.9
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6