3-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 462045
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(NC(c1nc(sc1C)C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1sc(c(n1)C(NS(=O)(=O)c1cccc(c1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-10(15-11(2)23-12(3)17-15)18-24(21,22)14-8-6-7-13(9-14)16(20)19(4)5/h6-10,18H,1-5H3
• InChIKey: MHKJPWIYADAUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.853205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.900168
• LogD (pH = 7.4): 1.9019798
• Log P: 1.9033726
• 摩尔折射率: 95.2741 cm^3
• 极化性: 36.752083 Å^3
• 极化表面积: 79.37 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: 1.06
• LOG S: -2.79
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4