4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]furan-2-carboxamide

• ChemBase ID: 706606
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(cc(oc1CC)C(=O)NCC1ON=C(C1)CC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCC1ON=C(C1)CC)CC
• InChI: InChI=1S/C18H29N3O3/c1-5-14-10-15(24-20-14)11-19-18(22)17-9-13(16(6-2)23-17)12-21(7-3)8-4/h9,15H,5-8,10-12H2,1-4H3,(H,19,22)
• InChIKey: QSEGGMMMRUCWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• Synonyms: 4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1352828
• LogD (pH = 7.4): 1.641502
• Log P: 2.5057452
• Molar Refractivity: 95.1048 cm^3
• Polarizability: 36.12227 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -3.96
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 9