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

• ChemBase编号: 516540
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n12c(C(=O)N(CCN3CCOCC3)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)CCN1CCOCC1
• InChI: InChI=1S/C20H24N4O2S/c1-15-5-3-4-6-16(15)17-13-24-18(14-27-20(24)21-17)19(25)22(2)7-8-23-9-11-26-12-10-23/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: CHZWMJTZFRCFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7154477
• LogD (pH = 7.4): 2.339777
• Log P: 2.3578854
• 摩尔折射率: 119.1607 cm^3
• 极化性: 41.906765 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5