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

• ChemBase编号: 665802
• 分子式: C15H20FN5O4S
• 平均质量: 385.4138032
• 单一同位素质量: 385.12200337
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2n(cnc2)CCOC)c(cc1)F)C
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C15H20FN5O4S/c1-25-6-5-21-10-17-8-12(21)9-18-15(22)19-14-7-11(3-4-13(14)16)20-26(2,23)24/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H2,18,19,22)
• InChIKey: YMNITRKKUMHDRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.683263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.152323
• LogD (pH = 7.4): -0.71379906
• Log P: -0.6803674
• 摩尔折射率: 94.7791 cm^3
• 极化性: 35.897568 Å^3
• 极化表面积: 114.35 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: 5
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.96
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7