3-(5-methylfuran-2-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide

• ChemBase ID: 497282
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCC[C@H]2NCCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C18H22N2O2/c1-13-7-8-17(22-13)14-4-2-5-15(12-14)18(21)20-11-9-16-6-3-10-19-16/h2,4-5,7-8,12,16,19H,3,6,9-11H2,1H3,(H,20,21)/t16-/m0/s1
• InChIKey: PHKMECWQQCNJOH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide
• Synonyms: 3-(5-methyl-2-furyl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1249719
• LogD (pH = 7.4): -1.0314054
• Log P: 2.1157165
• Molar Refractivity: 87.5109 cm^3
• Polarizability: 34.60097 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.76
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5