N-[2-(morpholin-4-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 547027
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C18H20N4O2S/c23-17(19-6-7-21-8-10-24-11-9-21)16-13-25-18-20-15(12-22(16)18)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,19,23)
• InChIKey: IJUDCXDMIVHWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(4-morpholinyl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1101567
• LogD (pH = 7.4): 1.6087394
• Log P: 1.620788
• 摩尔折射率: 109.2228 cm^3
• 极化性: 38.3027 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.48
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5