N-cyclobutyl-3-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 438548
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(NCc1nnc(s1)CC)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCc1nnc(s1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C16H20N4O3S2/c1-2-14-19-20-15(24-14)10-17-25(22,23)13-8-3-5-11(9-13)16(21)18-12-6-4-7-12/h3,5,8-9,12,17H,2,4,6-7,10H2,1H3,(H,18,21)
• InChIKey: VNAKSHMFOTUWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.861585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1836697
• LogD (pH = 7.4): 1.1823617
• Log P: 1.1836884
• 摩尔折射率: 97.2383 cm^3
• 极化性: 37.127914 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6