6-(2,5-dimethylphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 333504
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: n12c(C(=O)N(CCC3CCOCC3)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)CCC1CCOCC1
• InChI: InChI=1S/C22H27N3O2S/c1-15-4-5-16(2)18(12-15)19-13-25-20(14-28-22(25)23-19)21(26)24(3)9-6-17-7-10-27-11-8-17/h4-5,12-14,17H,6-11H2,1-3H3
• InChIKey: WLSASECEHXPXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]imidazo[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): 3.8579814
• LogD (pH = 7.4): 3.8595445
• Log P: 3.8595645
• 摩尔折射率: 125.0798 cm^3
• 极化性: 43.984955 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: 3.25
• LOG S: -5.89
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5