2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase ID: 519845
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: c1(C(=O)N2C(C=CC2)CC)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-3-15-8-7-11-20(15)18(21)17-12-14(16(4-2)22-17)13-19-9-5-6-10-19/h7-8,12,15H,3-6,9-11,13H2,1-2H3
• InChIKey: VQDXFQSAYAMQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydropyrrole
• Synonyms: 2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-2,5-dihydro-1H-pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.115943
• LogD (pH = 7.4): 1.8888841
• Log P: 2.695551
• Molar Refractivity: 90.3705 cm^3
• Polarizability: 33.71728 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.65
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5