(benzylsulfamoyl)(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 317196
• 分子式: C12H16N4O2S2
• 平均质量: 312.41104
• 单一同位素质量: 312.07146777
• SMILES: S(=O)(=O)(N(Cc1c(nns1)C)C)NCc1ccccc1
• Canonical SMILES: Cc1nnsc1CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C12H16N4O2S2/c1-10-12(19-15-14-10)9-16(2)20(17,18)13-8-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3
• InChIKey: LIOZJNDWKQUWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: N'-benzyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.645211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9812141
• LogD (pH = 7.4): 0.980999
• Log P: 0.98121774
• 摩尔折射率: 79.4305 cm^3
• 极化性: 31.024876 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.42
• LOG S: -2.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4