1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 628008
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCOc1nonc1C)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H20N6O3/c1-9(2)14-19-12-5-4-11(8-13(12)20-14)18-16(23)17-6-7-24-15-10(3)21-25-22-15/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,17,18,23)
• InChIKey: OGSJLONBGGABFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• Synonyms: N-(2-isopropyl-1H-benzimidazol-5-yl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.348628
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1264862
• LogD (pH = 7.4): 1.6954737
• Log P: 1.7126544
• Molar Refractivity: 92.8748 cm^3
• Polarizability: 35.132378 Å^3
• Polar Surface Area: 117.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.73
• LOG S: -3.18
• Polar Surface Area: 117.96 Å^2
• Rotatable Bonds: 6