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

• ChemBase编号: 490091
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: n12c(C(=O)N(CCCN3CCOCC3)C)csc1nc(c2)c1ccc(cc1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C)CCCN1CCOCC1
• InChI: InChI=1S/C21H26N4O2S/c1-16-4-6-17(7-5-16)18-14-25-19(15-28-21(25)22-18)20(26)23(2)8-3-9-24-10-12-27-13-11-24/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: WEAQSMMTQMADPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(4-methylphenyl)-N-[3-(morpholin-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-6-(4-methylphenyl)-N-[3-(morpholin-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-6-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]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): 0.94983625
• LogD (pH = 7.4): 2.2845807
• Log P: 2.4178452
• 摩尔折射率: 124.0261 cm^3
• 极化性: 43.74717 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.6
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6