N-[2-(5-methoxy-1H-indol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 752099
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cn3c(n1)scc3)c[nH]2
• InChI: InChI=1S/C17H16N4O2S/c1-23-12-2-3-14-13(8-12)11(9-19-14)4-5-18-16(22)15-10-21-6-7-24-17(21)20-15/h2-3,6-10,19H,4-5H2,1H3,(H,18,22)
• InChIKey: IIMJHJADNGYVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.253484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2076101
• LogD (pH = 7.4): 2.207642
• Log P: 2.2076426
• 摩尔折射率: 104.0328 cm^3
• 极化性: 35.808872 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 3.19
• LOG S: -5.52
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5