N-cyclohexyl-3-{[5-(3-methoxyphenyl)furan-2-yl]formamido}propanamide

• ChemBase ID: 865025
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: o1c(C(=O)NCCC(=O)NC2CCCCC2)ccc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C21H26N2O4/c1-26-17-9-5-6-15(14-17)18-10-11-19(27-18)21(25)22-13-12-20(24)23-16-7-3-2-4-8-16/h5-6,9-11,14,16H,2-4,7-8,12-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: GECBDKACSGYVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[5-(3-methoxyphenyl)furan-2-yl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[5-(3-methoxyphenyl)furan-2-yl]formamido}propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-5-(3-methoxyphenyl)-2-furamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.448364
• LogD (pH = 7.4): 2.448364
• Log P: 2.448364
• Molar Refractivity: 102.418 cm^3
• Polarizability: 40.555294 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.37
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 7