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

• ChemBase编号: 620013
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N4O2S/c1-11(2)15-9-14(21-23-15)16(22)19-8-5-13-10-24-17(20-13)12-3-6-18-7-4-12/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,19,22)
• InChIKey: AOPMTHDWFUMAFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.398339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.390563
• LogD (pH = 7.4): 2.3938172
• Log P: 2.3938627
• 摩尔折射率: 102.1913 cm^3
• 极化性: 35.05991 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6