6-(2,5-dimethylphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 381801
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: n12c(C(=O)N(Cc3oc(cc3)C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C21H21N3O2S/c1-13-5-6-14(2)17(9-13)18-11-24-19(12-27-21(24)22-18)20(25)23(4)10-16-8-7-15(3)26-16/h5-9,11-12H,10H2,1-4H3
• InChIKey: FIXIPYGELRYSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.05387
• LogD (pH = 7.4): 4.055424
• Log P: 4.055444
• 摩尔折射率: 119.2615 cm^3
• 极化性: 41.192757 Å^3
• 极化表面积: 50.75 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: 0
• Log P: 4.33
• LOG S: -6.28
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 4