2-{1-[3-(furan-2-yl)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 546966
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H18N2O2/c23-20(16-7-3-6-15(14-16)19-10-5-13-24-19)22-12-4-9-18(22)17-8-1-2-11-21-17/h1-3,5-8,10-11,13-14,18H,4,9,12H2
• InChIKey: NIJWVDVGKKCGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(furan-2-yl)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[3-(furan-2-yl)benzoyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[3-(2-furyl)benzoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.170474
• LogD (pH = 7.4): 3.1845539
• Log P: 3.1847365
• Molar Refractivity: 91.6767 cm^3
• Polarizability: 36.320858 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -1.95
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3