N,N-diethyl-3-{[1-(4-methyl-1H-imidazol-2-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 318941
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NC(c1nc(c[nH]1)C)CC)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NS(=O)(=O)c1cccc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C18H26N4O3S/c1-5-16(17-19-12-13(4)20-17)21-26(24,25)15-10-8-9-14(11-15)18(23)22(6-2)7-3/h8-12,16,21H,5-7H2,1-4H3,(H,19,20)
• InChIKey: MUQSBIKXXVJTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[1-(4-methyl-1H-imidazol-2-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-diethyl-3-{[1-(4-methyl-1H-imidazol-2-yl)propyl]sulfamoyl}benzamide
• 别名: N,N-diethyl-3-({[1-(4-methyl-1H-imidazol-2-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.847617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1492186
• LogD (pH = 7.4): 1.6993285
• Log P: 1.7163874
• 摩尔折射率: 101.9854 cm^3
• 极化性: 39.52121 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7