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

• ChemBase编号: 385818
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: n12c(C(=O)N(Cc3cnccc3)C)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H18N4O2S/c1-23(11-14-5-4-8-21-10-14)19(25)18-13-27-20-22-17(12-24(18)20)15-6-3-7-16(9-15)26-2/h3-10,12-13H,11H2,1-2H3
• InChIKey: DNPHITJJQZQPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-methoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-methoxyphenyl)-N-methyl-N-(3-pyridinylmethyl)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): 2.3196044
• LogD (pH = 7.4): 2.39242
• Log P: 2.3934493
• 摩尔折射率: 115.9448 cm^3
• 极化性: 40.655132 Å^3
• 极化表面积: 59.73 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: 2.47
• LOG S: -4.16
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4