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

• ChemBase编号: 503453
• 分子式: C20H22ClN3O2S
• 平均质量: 403.92558
• 单一同位素质量: 403.11212564
• SMILES: n12c(C(=O)N(CCC3CCOCC3)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)CCC1CCOCC1
• InChI: InChI=1S/C20H22ClN3O2S/c1-23(9-6-14-7-10-26-11-8-14)19(25)18-13-27-20-22-17(12-24(18)20)15-4-2-3-5-16(15)21/h2-5,12-14H,6-11H2,1H3
• InChIKey: XWJTZFCEXVJJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-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): 3.4353628
• LogD (pH = 7.4): 3.4367487
• Log P: 3.4367664
• 摩尔折射率: 119.8022 cm^3
• 极化性: 42.34705 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: 3.01
• LOG S: -5.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5