N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 535678
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H15N3O2S/c1-10-3-4-14-13(7-10)11(2)15(22-14)16(21)18-8-12-9-20-5-6-23-17(20)19-12/h3-7,9H,8H2,1-2H3,(H,18,21)
• InChIKey: FXJFCACCNWIYNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.876352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7695062
• LogD (pH = 7.4): 2.7793524
• Log P: 2.7794795
• 摩尔折射率: 100.3789 cm^3
• 极化性: 34.15152 Å^3
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.48
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 3