N-(1-phenylbutyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 827518
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(C(=O)NC(c2ccccc2)CCC)oc(cc1)CN1CCCC1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H26N2O2/c1-2-8-18(16-9-4-3-5-10-16)21-20(23)19-12-11-17(24-19)15-22-13-6-7-14-22/h3-5,9-12,18H,2,6-8,13-15H2,1H3,(H,21,23)
• InChIKey: ZVJBALIZZIYNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-phenylbutyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-(1-phenylbutyl)-5-(1-pyrrolidinylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.997649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.111593
• LogD (pH = 7.4): 2.8618426
• Log P: 3.4831433
• Molar Refractivity: 96.5416 cm^3
• Polarizability: 36.992535 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -4.08