3-[3-(1H-imidazol-1-yl)propyl]-1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)urea

• ChemBase编号: 719553
• 分子式: C15H14F4N4O3
• 平均质量: 374.2902728
• 单一同位素质量: 374.10020321
• SMILES: C1(OC(Oc2c1cc(NC(=O)NCCCn1cncc1)cc2)(F)F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F)NCCCn1cncc1
• InChI: InChI=1S/C15H14F4N4O3/c16-14(17)11-8-10(2-3-12(11)25-15(18,19)26-14)22-13(24)21-4-1-6-23-7-5-20-9-23/h2-3,5,7-9H,1,4,6H2,(H2,21,22,24)
• InChIKey: AGXSRSLRUCABSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-yl)propyl]-1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)urea
• IUPAC传统名: 3-[3-(imidazol-1-yl)propyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N'-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.678724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4327018
• LogD (pH = 7.4): 2.8968723
• Log P: 2.965538
• 摩尔折射率: 80.8061 cm^3
• 极化性: 30.135849 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5