N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 483295
• 分子式: C21H17N5OS
• 平均质量: 387.45758
• 单一同位素质量: 387.11538119
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H17N5OS/c27-20(22-11-10-19-23-15-8-4-5-9-16(15)24-19)18-13-28-21-25-17(12-26(18)21)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,22,27)(H,23,24)
• InChIKey: ADFDUQUERNKHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.913219
• LogD (pH = 7.4): 3.137688
• Log P: 3.1415544
• 摩尔折射率: 119.6787 cm^3
• 极化性: 43.36794 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 4.15
• LOG S: -6.6
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5