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

• ChemBase编号: 429692
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(NCc1c(nns1)C(C)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1snnc1C(C)C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-5-20(4)16(21)12-7-6-8-13(9-12)25(22,23)17-10-14-15(11(2)3)18-19-24-14/h6-9,11,17H,5,10H2,1-4H3
• InChIKey: KWVJDTKXSTXWEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.278278
• LogD (pH = 7.4): 2.2769775
• Log P: 2.2782955
• 摩尔折射率: 99.2206 cm^3
• 极化性: 37.850143 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 1.81
• LOG S: -3.53
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6