N-cyclohexyl-3-({[2-(methylsulfamoyl)phenyl]carbamoyl}amino)propanamide

• ChemBase编号: 402758
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(c1c(NC(=O)NCCC(=O)NC2CCCCC2)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1NC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H26N4O4S/c1-18-26(24,25)15-10-6-5-9-14(15)21-17(23)19-12-11-16(22)20-13-7-3-2-4-8-13/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: LRFDZVWSCWJRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[2-(methylsulfamoyl)phenyl]carbamoyl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({[2-(methylsulfamoyl)phenyl]carbamoyl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-[({2-[(methylamino)sulfonyl]phenyl}amino)carbonyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 9.71856
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.8617702
• LogD (pH = 7.4): 0.85994834
• Log P: 0.8617936
• 摩尔折射率: 100.0661 cm^3
• 极化性: 38.740086 Å^3
• 极化表面积: 116.4 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: 4
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6