N-methyl-N-(2-methylpropyl)-3-{[2-(2-oxoimidazolidin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 420635
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(C)C)C)ccc1)NCCN1C(=O)NCC1
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)S(=O)(=O)NCCN1CCNC1=O)C)C
• InChI: InChI=1S/C17H26N4O4S/c1-13(2)12-20(3)16(22)14-5-4-6-15(11-14)26(24,25)19-8-10-21-9-7-18-17(21)23/h4-6,11,13,19H,7-10,12H2,1-3H3,(H,18,23)
• InChIKey: SBCBRODGJYCGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-3-{[2-(2-oxoimidazolidin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-3-{[2-(2-oxoimidazolidin-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-isobutyl-N-methyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30937642
• LogD (pH = 7.4): 0.30811363
• Log P: 0.3093927
• 摩尔折射率: 99.6233 cm^3
• 极化性: 38.54055 Å^3
• 极化表面积: 98.82 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: 0.67
• LOG S: -2.56
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7