2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 646485
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c12nc(cn1ccs2)CC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H18N4OS2/c21-14(9-11-10-20-7-8-22-16(20)18-11)17-6-5-15-19-12-3-1-2-4-13(12)23-15/h7-8,10H,1-6,9H2,(H,17,21)
• InChIKey: JSISRAKVZMEKGT-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-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.003287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3712523
• LogD (pH = 7.4): 2.3854537
• Log P: 2.3856375
• 摩尔折射率: 102.0108 cm^3
• 极化性: 34.4494 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.7
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5