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

• ChemBase ID: 759301
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(c1c(O)cccc1)(c1cc(O)ccc1)CC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)O)NC1CCCCCC1
• InChI: InChI=1S/C22H27NO3/c24-18-11-7-8-16(14-18)20(19-12-5-6-13-21(19)25)15-22(26)23-17-9-3-1-2-4-10-17/h5-8,11-14,17,20,24-25H,1-4,9-10,15H2,(H,23,26)
• InChIKey: QJHCINURZZXWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.058349
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.5297084
• LogD (pH = 7.4): 4.5204005
• Log P: 4.529828
• Molar Refractivity: 102.9061 cm^3
• Polarizability: 40.023853 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: -4.98
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5