3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide

• ChemBase ID: 858191
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: N1C(Cc2occc2)(CCC(=O)NC(CCn2cncc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C24H28N4O3/c29-22(8-11-24(12-9-23(30)27-24)17-20-7-4-16-31-20)26-21(19-5-2-1-3-6-19)10-14-28-15-13-25-18-28/h1-7,13,15-16,18,21H,8-12,14,17H2,(H,26,29)(H,27,30)
• InChIKey: QKSPGQPVDFBTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(imidazol-1-yl)-1-phenylpropyl]propanamide
• Synonyms: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8873059
• LogD (pH = 7.4): 1.3514799
• Log P: 1.4201236
• Molar Refractivity: 117.0332 cm^3
• Polarizability: 45.14272 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -3.33
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 10