N-(1,3-dihydro-2-benzofuran-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 671067
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: C(=O)(N1C(c2occc2)CCC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(N1CCCC1c1ccco1)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C17H18N2O3/c20-17(18-14-6-5-12-10-21-11-13(12)9-14)19-7-1-3-15(19)16-4-2-8-22-16/h2,4-6,8-9,15H,1,3,7,10-11H2,(H,18,20)
• InChIKey: DINRHAGQHRXLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-furyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2020512
• LogD (pH = 7.4): 2.2020504
• Log P: 2.2020512
• Molar Refractivity: 83.7275 cm^3
• Polarizability: 31.241674 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -2.83
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2