2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 411451
• 分子式: C20H17N5O2S
• 平均质量: 391.44628
• 单一同位素质量: 391.11029581
• SMILES: c12nc(cn1ccs2)CC(=O)NCC1Oc2c(c3nccnc3)cccc2C1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C20H17N5O2S/c26-18(9-14-12-25-6-7-28-20(25)24-14)23-10-15-8-13-2-1-3-16(19(13)27-15)17-11-21-4-5-22-17/h1-7,11-12,15H,8-10H2,(H,23,26)
• InChIKey: MRPUNSSHOSSQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.816191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5614444
• LogD (pH = 7.4): 1.5748452
• Log P: 1.5750189
• 摩尔折射率: 115.1493 cm^3
• 极化性: 41.089325 Å^3
• 极化表面积: 81.41 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.85
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5