N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 403860
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-13(15(20)16-9-10-23(21,22)19(2)3)18-14(17-11)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: XOYJVDUBIRLECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.619993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4257127
• LogD (pH = 7.4): 0.42967293
• Log P: 0.43204093
• 摩尔折射率: 98.8823 cm^3
• 极化性: 34.715397 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.22
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5