4-(hydroxymethyl)-5-methyl-N-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 649116
• 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)NCCc1nc(cs1)C(C)C
• Canonical SMILES: OCc1c(C)onc1C(=O)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C14H19N3O3S/c1-8(2)11-7-21-12(16-11)4-5-15-14(19)13-10(6-18)9(3)20-17-13/h7-8,18H,4-6H2,1-3H3,(H,15,19)
• InChIKey: JYRZPRAAMFCBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-5-methyl-N-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: 4-(hydroxymethyl)-N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 80.709 cm^3
• 极化性: 29.981705 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.272211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2982996
• LogD (pH = 7.4): 1.298499
• Log P: 1.2985069

Provided by Chembridge

• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.91