N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 579614
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n3c(=NCC3)sc2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H18N4O3S2/c1-9-5-11(6-13(10(9)2)24(16,21)22)14(20)18-7-12-8-23-15-17-3-4-19(12)15/h5-6,8H,3-4,7H2,1-2H3,(H,18,20)(H2,16,21,22)
• InChIKey: QBEAXKDPNSRIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1921636
• LogD (pH = 7.4): 0.72957987
• Log P: 0.7441403
• 摩尔折射率: 96.5859 cm^3
• 极化性: 36.33525 Å^3
• 极化表面积: 104.86 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: 2
• Log P: 0.67
• LOG S: -2.44
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 4