N-cyclohexyl-3-{[3-(4-hydroxyphenyl)phenyl]formamido}propanamide

• ChemBase ID: 687506
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O3/c25-20-11-9-16(10-12-20)17-5-4-6-18(15-17)22(27)23-14-13-21(26)24-19-7-2-1-3-8-19/h4-6,9-12,15,19,25H,1-3,7-8,13-14H2,(H,23,27)(H,24,26)
• InChIKey: GJDIKTSQNHIMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[3-(4-hydroxyphenyl)phenyl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[3-(4-hydroxyphenyl)phenyl]formamido}propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-4'-hydroxybiphenyl-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8619175
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3222032
• LogD (pH = 7.4): 3.3207345
• Log P: 3.3222222
• Molar Refractivity: 105.6673 cm^3
• Polarizability: 41.765705 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.94
• LOG S: -3.8
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6