N-butyl-2-{1-[3-(4-hydroxyphenyl)phenyl]-N-methylformamido}acetamide

• ChemBase ID: 486150
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(N(CC(=O)NCCCC)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-3-4-12-21-19(24)14-22(2)20(25)17-7-5-6-16(13-17)15-8-10-18(23)11-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3,(H,21,24)
• InChIKey: MVOHEUDDGTYFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-{1-[3-(4-hydroxyphenyl)phenyl]-N-methylformamido}acetamide
• IUPAC Traditional name: N-butyl-2-{1-[3-(4-hydroxyphenyl)phenyl]-N-methylformamido}acetamide
• Synonyms: N-[2-(butylamino)-2-oxoethyl]-4'-hydroxy-N-methylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.8334951
• LogD (pH = 7.4): 2.8320255
• Log P: 2.833514
• Molar Refractivity: 98.724 cm^3
• Polarizability: 38.81047 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.861713
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -3.66
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2