3,4-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-sulfamoylbenzamide

• ChemBase编号: 456824
• 分子式: C16H19N5O3S2
• 平均质量: 393.48376
• 单一同位素质量: 393.09293149
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cc(S(=O)(=O)N)c(c(c1)C)C
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CCNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H19N5O3S2/c1-9-6-12(7-14(10(9)2)26(17,23)24)15(22)18-5-4-13-8-21-16(19-13)25-11(3)20-21/h6-8H,4-5H2,1-3H3,(H,18,22)(H2,17,23,24)
• InChIKey: CJPCHNQNBXSWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.178592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6525519
• LogD (pH = 7.4): 1.6552272
• Log P: 1.6559095
• 摩尔折射率: 121.055 cm^3
• 极化性: 37.895924 Å^3
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.51
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 5