5-acetyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}thiophene-3-carboxamide

• ChemBase编号: 351741
• 分子式: C13H13N3O2S2
• 平均质量: 307.39122
• 单一同位素质量: 307.04491867
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H13N3O2S2/c1-8(17)11-4-9(7-20-11)12(18)14-5-10-6-16-2-3-19-13(16)15-10/h4,6-7H,2-3,5H2,1H3,(H,14,18)
• InChIKey: IKEOOWLJBZARPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.010999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2684605
• LogD (pH = 7.4): 1.3099418
• Log P: 1.310499
• 摩尔折射率: 79.7341 cm^3
• 极化性: 29.842012 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.8
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4