N-butyl-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 615170
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1C(Cc2occc2)(CCC(=O)NCCCC)CCC1=O
• Canonical SMILES: CCCCNC(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C16H24N2O3/c1-2-3-10-17-14(19)6-8-16(9-7-15(20)18-16)12-13-5-4-11-21-13/h4-5,11H,2-3,6-10,12H2,1H3,(H,17,19)(H,18,20)
• InChIKey: TZJZJSKDNHIGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9928955
• LogD (pH = 7.4): 0.9928956
• Log P: 0.9928957
• Molar Refractivity: 79.8181 cm^3
• Polarizability: 30.99745 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -1.42
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 6