N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 331997
• 分子式: C11H13N5OS3
• 平均质量: 327.44882
• 单一同位素质量: 327.02822306
• SMILES: c12nc(cn1CCS2)CNC(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C11H13N5OS3/c1-7-14-15-11(20-7)19-6-9(17)12-4-8-5-16-2-3-18-10(16)13-8/h5H,2-4,6H2,1H3,(H,12,17)
• InChIKey: ITIFUNBAXQNYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.771092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5175528
• LogD (pH = 7.4): 0.55905545
• Log P: 0.5596145
• 摩尔折射率: 83.4215 cm^3
• 极化性: 31.270824 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.46
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5