4-(tert-butylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 571322
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(NC(C)(C)C)c1ccc(C(=O)NCCN2C(=O)NCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC(C)(C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C16H24N4O4S/c1-16(2,3)19-25(23,24)13-6-4-12(5-7-13)14(21)17-8-10-20-11-9-18-15(20)22/h4-7,19H,8-11H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: NXPJDQWYAQBSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tert-butylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(tert-butylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 4-[(tert-butylamino)sulfonyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.880768
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.10464302
• LogD (pH = 7.4): -0.10589639
• Log P: -0.104626894
• 摩尔折射率: 94.788 cm^3
• 极化性: 36.711643 Å^3
• 极化表面积: 107.61 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: 3
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6