6-(4-ethylphenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 821744
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)N(CCn3cncc3)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C20H21N5OS/c1-3-15-4-6-16(7-5-15)17-12-25-18(13-27-20(25)22-17)19(26)23(2)10-11-24-9-8-21-14-24/h4-9,12-14H,3,10-11H2,1-2H3
• InChIKey: OXICXEZZPRZPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-[2-(imidazol-1-yl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3759048
• LogD (pH = 7.4): 2.8418393
• Log P: 2.909237
• 摩尔折射率: 118.6086 cm^3
• 极化性: 41.29791 Å^3
• 极化表面积: 55.43 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: 2.99
• LOG S: -5.42
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5