6-(2-methoxyphenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 397631
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: n12c(C(=O)N(CCOc3ccc(cc3)C)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C23H23N3O3S/c1-16-8-10-17(11-9-16)29-13-12-25(2)22(27)20-15-30-23-24-19(14-26(20)23)18-6-4-5-7-21(18)28-3/h4-11,14-15H,12-13H2,1-3H3
• InChIKey: CKDVEQJLRJMNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.042825
• LogD (pH = 7.4): 4.0441036
• Log P: 4.04412
• 摩尔折射率: 129.0825 cm^3
• 极化性: 45.843254 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.87
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6