N-cycloheptyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 847958
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(c1c(O)cccc1)(CC(=O)NC1CCCCCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(CC(c1ccccc1O)c1ccc(cc1)O)NC1CCCCCC1
• InChI: InChI=1S/C22H27NO3/c24-18-13-11-16(12-14-18)20(19-9-5-6-10-21(19)25)15-22(26)23-17-7-3-1-2-4-8-17/h5-6,9-14,17,20,24-25H,1-4,7-8,15H2,(H,23,26)
• InChIKey: FLGAJIIGXBKMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: N-cycloheptyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-cycloheptyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.081778
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.5297146
• LogD (pH = 7.4): 4.520894
• Log P: 4.529828
• Molar Refractivity: 102.9061 cm^3
• Polarizability: 40.023827 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.51
• LOG S: -5.07
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5