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

• ChemBase编号: 547405
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCC1OCCCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCC1CCCCO1
• InChI: InChI=1S/C18H18ClN3O2S/c19-13-6-4-12(5-7-13)15-10-22-16(11-25-18(22)21-15)17(23)20-9-14-3-1-2-8-24-14/h4-7,10-11,14H,1-3,8-9H2,(H,20,23)
• InChIKey: AQBHQFNGVRTMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-(oxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-(oxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9803505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.286211
• LogD (pH = 7.4): 3.2878256
• Log P: 3.2878463
• 摩尔折射率: 109.7897 cm^3
• 极化性: 38.659245 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.19
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4