3-acetamido-N-[4-(furan-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 748739
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C18H21N3O4/c1-13(22)19-15-8-9-21(11-15)18(23)20-14-4-6-16(7-5-14)25-12-17-3-2-10-24-17/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: MAFXFODZSFLDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[4-(furan-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-acetamido-N-[4-(furan-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-[4-(2-furylmethoxy)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9218759
• LogD (pH = 7.4): 0.92187583
• Log P: 0.92187595
• Molar Refractivity: 92.818 cm^3
• Polarizability: 35.04517 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.04
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5