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

• ChemBase ID: 704310
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: n1c(onc1CNC(=O)Nc1c(OCC2OCCC2)cccc1)c1occc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O5/c24-19(20-11-17-22-18(28-23-17)16-8-4-10-26-16)21-14-6-1-2-7-15(14)27-12-13-5-3-9-25-13/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H2,20,21,24)
• InChIKey: BJKBSQHCROYYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.954491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5126402
• LogD (pH = 7.4): 2.5126286
• Log P: 2.5126402
• Molar Refractivity: 111.4442 cm^3
• Polarizability: 38.13756 Å^3
• Polar Surface Area: 111.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.51
• LOG S: -3.29
• Polar Surface Area: 111.65 Å^2
• Rotatable Bonds: 7