N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 603147
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H12N4O2S/c21-16(14-7-15-12(19-14)3-5-23-15)18-9-11-6-13(20-22-11)10-2-1-4-17-8-10/h1-8,19H,9H2,(H,18,21)
• InChIKey: GOANOJKKFCKDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.84311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7612641
• LogD (pH = 7.4): 1.775719
• Log P: 1.7772962
• 摩尔折射率: 86.4264 cm^3
• 极化性: 34.486732 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.43
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4