3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 471933
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(C(=O)NCCN2CC(CC2)c2ccccc2)c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-14-8-12-22-17(14)18(21)19-9-11-20-10-7-16(13-20)15-5-3-2-4-6-15/h2-6,8,12,16H,7,9-11,13H2,1H3,(H,19,21)
• InChIKey: UNRSXLKILRRVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: 3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.543258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.027621254
• LogD (pH = 7.4): 1.7449937
• Log P: 2.544449
• Molar Refractivity: 87.5919 cm^3
• Polarizability: 33.157448 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.28
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5