(benzylsulfamoyl)({2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl})amine

• ChemBase编号: 848805
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N4O2S2/c22-25(23,20-12-14-4-2-1-3-5-14)19-11-8-16-13-24-17(21-16)15-6-9-18-10-7-15/h1-7,9-10,13,19-20H,8,11-12H2
• InChIKey: YVNOWNUPMDEJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl})amine
• 别名: N-benzyl-N'-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.39043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.685914
• LogD (pH = 7.4): 1.6889329
• Log P: 1.6893697
• 摩尔折射率: 108.1905 cm^3
• 极化性: 39.357174 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.15
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6