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

• ChemBase编号: 486890
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)Cl)sc1)C(=O)N(C1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C1CCOCC1
• InChI: InChI=1S/C18H18ClN3O2S/c1-21(14-6-8-24-9-7-14)17(23)16-11-25-18-20-15(10-22(16)18)12-2-4-13(19)5-3-12/h2-5,10-11,14H,6-9H2,1H3
• InChIKey: QUTLWAOZQYNCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)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): 2.6079488
• LogD (pH = 7.4): 2.6095304
• Log P: 2.6095507
• 摩尔折射率: 110.3062 cm^3
• 极化性: 38.65918 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3