N-ethyl-6-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 658438
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: n12c(C(=O)N(Cc3ccncc3)CC)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C21H20N4O2S/c1-3-24(12-15-8-10-22-11-9-15)20(26)18-14-28-21-23-17(13-25(18)21)16-6-4-5-7-19(16)27-2/h4-11,13-14H,3,12H2,1-2H3
• InChIKey: BJZHKGJBUSOOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)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): 2.6393695
• LogD (pH = 7.4): 2.7486215
• Log P: 2.7502573
• 摩尔折射率: 120.6934 cm^3
• 极化性: 42.49955 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.14
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6