1-(4-ethoxy-2-fluorophenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 380165
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(cc(cc1)OCC)F)C(C)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C17H23FN4O2/c1-5-24-12-6-7-14(13(18)10-12)20-17(23)21-15(11(2)3)16-19-8-9-22(16)4/h6-11,15H,5H2,1-4H3,(H2,20,21,23)
• InChIKey: GPXPFDSJAYOYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-(4-ethoxy-2-fluorophenyl)-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.700584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2957675
• LogD (pH = 7.4): 2.787161
• Log P: 2.8020303
• 摩尔折射率: 91.2032 cm^3
• 极化性: 34.0929 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.62
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6