3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 387615
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1C(Cc2occc2)(CCC(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-26-17-6-4-16(5-7-17)10-13-22-19(24)8-11-21(12-9-20(25)23-21)15-18-3-2-14-27-18/h2-7,14H,8-13,15H2,1H3,(H,22,24)(H,23,25)
• InChIKey: ZOSGVILFAHEVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• Synonyms: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.418262 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.817878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5244596
• LogD (pH = 7.4): 1.5244596
• Log P: 1.5244597
• Molar Refractivity: 101.7753 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -2.3