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

• ChemBase编号: 581354
• 分子式: C21H18ClN3O2S
• 平均质量: 411.90452
• 单一同位素质量: 411.08082551
• SMILES: n12c(C(=O)N(CCOc3ccccc3)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cn2c(n1)scc2C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C21H18ClN3O2S/c1-24(11-12-27-15-7-3-2-4-8-15)20(26)19-14-28-21-23-18(13-25(19)21)16-9-5-6-10-17(16)22/h2-10,13-14H,11-12H2,1H3
• InChIKey: DYXRHZRXQRAFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-N-(2-phenoxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-N-(2-phenoxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-methyl-N-(2-phenoxyethyl)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): 4.291016
• LogD (pH = 7.4): 4.2923965
• Log P: 4.292414
• 摩尔折射率: 122.3829 cm^3
• 极化性: 43.438614 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6