N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 380209
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1(c(c(on1)C)CO)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1noc(c1CO)C
• InChI: InChI=1S/C14H19N3O3S/c1-5-11(14-15-7(2)9(4)21-14)16-13(19)12-10(6-18)8(3)20-17-12/h11,18H,5-6H2,1-4H3,(H,16,19)
• InChIKey: PVGSJJOVXYSKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.177559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5546074
• LogD (pH = 7.4): 1.5551065
• Log P: 1.5551194
• 摩尔折射率: 80.8824 cm^3
• 极化性: 29.90633 Å^3
• 极化表面积: 88.25 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: 2
• Log P: 0.82
• LOG S: -2.16
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5