3-{N-benzyl-1-[3-(5-methylfuran-2-yl)phenyl]formamido}propanamide

• ChemBase ID: 327856
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C(=O)(N(CCC(=O)N)Cc1ccccc1)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1cccc(c1)c1ccc(o1)C)Cc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-16-10-11-20(27-16)18-8-5-9-19(14-18)22(26)24(13-12-21(23)25)15-17-6-3-2-4-7-17/h2-11,14H,12-13,15H2,1H3,(H2,23,25)
• InChIKey: RELADFNXLCJASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{N-benzyl-1-[3-(5-methylfuran-2-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: 3-{N-benzyl-1-[3-(5-methylfuran-2-yl)phenyl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-benzyl-3-(5-methyl-2-furyl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.027758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.810798
• LogD (pH = 7.4): 2.8107982
• Log P: 2.8107982
• Molar Refractivity: 104.8254 cm^3
• Polarizability: 40.912495 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.18
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 7