1-[3-methyl-1-(pyridin-3-yl)butyl]-3-[3-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 748056
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(c2cnccc2)CC(C)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NC(c1cccnc1)CC(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(2)10-17(14-6-5-9-20-12-14)22-18(23)21-15-7-4-8-16(11-15)26(24,25)19-3/h4-9,11-13,17,19H,10H2,1-3H3,(H2,21,22,23)
• InChIKey: NLYGLEDYJMUMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-1-(pyridin-3-yl)butyl]-3-[3-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 1-[3-methyl-1-(pyridin-3-yl)butyl]-3-[3-(methylsulfamoyl)phenyl]urea
• 别名: N-methyl-3-({[(3-methyl-1-pyridin-3-ylbutyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032744
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0395052
• LogD (pH = 7.4): 2.1064286
• Log P: 2.1082795
• 摩尔折射率: 102.0971 cm^3
• 极化性: 39.53108 Å^3
• 极化表面积: 100.19 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: 1.66
• LOG S: -2.06
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6