N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 380404
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nocc2)C1)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)c1ccon1)CC
• InChI: InChI=1S/C18H24N4O4/c1-3-21(4-2)18(24)16-9-14(19-17(23)15-6-8-26-20-15)11-22(16)10-13-5-7-25-12-13/h5-8,12,14,16H,3-4,9-11H2,1-2H3,(H,19,23)/t14-,16-/m0/s1
• InChIKey: CNINHXJHTDUCCE-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: (4S)-N,N-diethyl-1-(3-furylmethyl)-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.421914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11080912
• LogD (pH = 7.4): 0.6464919
• Log P: 0.67348796
• Molar Refractivity: 95.7575 cm^3
• Polarizability: 36.11284 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.6
• LOG S: -2.62
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 7