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

• ChemBase编号: 582942
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N4O2S/c1-2-4-14-9-15(21-23-14)16(22)19-8-6-13-11-24-17(20-13)12-5-3-7-18-10-12/h3,5,7,9-11H,2,4,6,8H2,1H3,(H,19,22)
• InChIKey: NCNBGIRAGGZUCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.411052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4613986
• LogD (pH = 7.4): 2.4733005
• Log P: 2.4734585
• 摩尔折射率: 102.3207 cm^3
• 极化性: 35.06278 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7