1-[4-(furan-2-ylmethoxy)phenyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase ID: 457632
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1c(noc1CCNC(=O)Nc1ccc(OCc2occc2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C19H22N4O4/c1-13(2)18-22-17(27-23-18)9-10-20-19(24)21-14-5-7-15(8-6-14)26-12-16-4-3-11-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,21,24)
• InChIKey: AOEZWJNNFOHREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-ylmethoxy)phenyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC Traditional name: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea
• Synonyms: N-[4-(2-furylmethoxy)phenyl]-N'-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4548354
• LogD (pH = 7.4): 3.4548354
• Log P: 3.4548354
• Molar Refractivity: 101.042 cm^3
• Polarizability: 37.363598 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -3.87
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 8