N-cyclohexyl-6-(2-methoxyphenyl)-N-(prop-2-yn-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 702290
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1csc2n1cc(n2)c1ccccc1OC)C1CCCCC1
• InChI: InChI=1S/C22H23N3O2S/c1-3-13-24(16-9-5-4-6-10-16)21(26)19-15-28-22-23-18(14-25(19)22)17-11-7-8-12-20(17)27-2/h1,7-8,11-12,14-16H,4-6,9-10,13H2,2H3
• InChIKey: XFFMPSLRUBUSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-(2-methoxyphenyl)-N-(prop-2-yn-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-(2-methoxyphenyl)-N-(prop-2-yn-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclohexyl-6-(2-methoxyphenyl)-N-2-propyn-1-ylimidazo[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): 3.9127278
• LogD (pH = 7.4): 3.9139862
• Log P: 3.9140022
• 摩尔折射率: 122.0835 cm^3
• 极化性: 43.030907 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5