3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase ID: 724459
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(nonc1C)OCCNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCOc1nonc1C
• InChI: InChI=1S/C15H18N4O4/c1-9-7-11-8-12(3-4-13(11)22-9)17-15(20)16-5-6-21-14-10(2)18-23-19-14/h3-4,8-9H,5-7H2,1-2H3,(H2,16,17,20)
• InChIKey: ZYXPBRUCFJOBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC Traditional name: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• Synonyms: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3586016
• LogD (pH = 7.4): 1.3586015
• Log P: 1.3586016
• Molar Refractivity: 84.5138 cm^3
• Polarizability: 30.838219 Å^3
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -2.91
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 5