N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 358413
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCc1c(onc1C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCc1c(C)noc1C)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-10(9(2)19-16-8)5-14-13(18)11-7-20-12(15-11)6-17(3)4/h7H,5-6H2,1-4H3,(H,14,18)
• InChIKey: DWLKWICFRGWIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[(3,5-dimethylisoxazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.894093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25833327
• LogD (pH = 7.4): 0.49967283
• Log P: 0.5267185
• 摩尔折射率: 78.535 cm^3
• 极化性: 29.022564 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.86
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5