1-butyl-3-(2-methyl-5-sulfamoylphenyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 602504
• 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)N(Cc2ncccc2)CCCC)c(cc1)C)N
• Canonical SMILES: CCCCN(C(=O)Nc1cc(ccc1C)S(=O)(=O)N)Cc1ccccn1
• InChI: InChI=1S/C18H24N4O3S/c1-3-4-11-22(13-15-7-5-6-10-20-15)18(23)21-17-12-16(26(19,24)25)9-8-14(17)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)(H2,19,24,25)
• InChIKey: ZNLKHACSRLMQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(2-methyl-5-sulfamoylphenyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-(2-methyl-5-sulfamoylphenyl)-1-(pyridin-2-ylmethyl)urea
• 别名: 3-({[butyl(pyridin-2-ylmethyl)amino]carbonyl}amino)-4-methylbenzenesulfonamide

理论计算性质

JChem

• 摩尔折射率: 102.3973 cm^3
• 极化性: 39.457706 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.315211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3387463
• LogD (pH = 7.4): 2.3556921
• Log P: 2.3563864

Provided by Chembridge

• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.64