6-methyl-N-[(4-sulfamoylphenyl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 711971
• 分子式: C14H14N4O3S2
• 平均质量: 350.41596
• 单一同位素质量: 350.05073233
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H14N4O3S2/c1-9-12(18-6-7-22-14(18)17-9)13(19)16-8-10-2-4-11(5-3-10)23(15,20)21/h2-7H,8H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: OCZFBAIYPNUVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(4-sulfamoylphenyl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-[(4-sulfamoylphenyl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2485773
• LogD (pH = 7.4): 0.24884589
• Log P: 0.24944228
• 摩尔折射率: 98.727 cm^3
• 极化性: 33.401012 Å^3
• 极化表面积: 106.56 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: 2.0
• LOG S: -3.46
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 4