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

• ChemBase编号: 724543
• 分子式: C19H20ClN3O2S
• 平均质量: 389.899
• 单一同位素质量: 389.09647558
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCCC1OCCCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C19H20ClN3O2S/c20-14-6-4-13(5-7-14)16-11-23-17(12-26-19(23)22-16)18(24)21-9-8-15-3-1-2-10-25-15/h4-7,11-12,15H,1-3,8-10H2,(H,21,24)
• InChIKey: NAJUYAYJLRRLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.346167
• LogD (pH = 7.4): 3.3477852
• Log P: 3.347806
• 摩尔折射率: 114.6551 cm^3
• 极化性: 40.496117 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 4.65
• LOG S: -6.64
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5