5-ethyl-N-[(2-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 591752
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(cc(oc1CC)C(=O)NCc1c(OC)cccc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C20H26N2O3/c1-3-17-16(14-22-10-6-7-11-22)12-19(25-17)20(23)21-13-15-8-4-5-9-18(15)24-2/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: WRYJIDOAKGYRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(2-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[(2-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: 5-ethyl-N-(2-methoxybenzyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16107494
• LogD (pH = 7.4): 1.9341428
• Log P: 2.7438886
• Molar Refractivity: 99.2572 cm^3
• Polarizability: 37.589966 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.58
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7