N-(2,2-dimethyloxan-4-yl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 436078
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n12c(C(=O)NC3CC(OCC3)(C)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H23N3O3S/c1-20(2)10-13(8-9-26-20)21-18(24)16-12-27-19-22-15(11-23(16)19)14-6-4-5-7-17(14)25-3/h4-7,11-13H,8-10H2,1-3H3,(H,21,24)
• InChIKey: IZLNKCJYOCKLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.097849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3199909
• LogD (pH = 7.4): 2.3212938
• Log P: 2.3213105
• 摩尔折射率: 116.1249 cm^3
• 极化性: 41.1435 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.73
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3