1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

• ChemBase编号: 767746
• 分子式: C16H22FN5O3S
• 平均质量: 383.4409832
• 单一同位素质量: 383.14273881
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(c2n(ccn2)C)CCC)c(cc1)F)C
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H22FN5O3S/c1-4-5-13(15-18-8-9-22(15)2)19-16(23)20-14-10-11(6-7-12(14)17)21-26(3,24)25/h6-10,13,21H,4-5H2,1-3H3,(H2,19,20,23)
• InChIKey: RXKBIFWMFABITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea
• IUPAC传统名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(1-methylimidazol-2-yl)butyl]urea
• 别名: N-{4-fluoro-3-[({[1-(1-methyl-1H-imidazol-2-yl)butyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.682732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.54617155
• LogD (pH = 7.4): 1.038581
• Log P: 1.0556288
• 摩尔折射率: 96.804 cm^3
• 极化性: 36.97211 Å^3
• 极化表面积: 105.12 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: 1.63
• LOG S: -3.39
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6