3-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]-1-phenylazepan-2-one

• ChemBase ID: 182536
• Molecular Formular: C28H29NO3
• Molecular Mass: 427.53476
• Monoisotopic Mass: 427.21474379
• SMILES: C1(=O)N(c2ccccc2)CCCCC1C(CC(=O)c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(C1CCCCN(C1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29NO3/c1-32-24-17-15-22(16-18-24)27(30)20-26(21-10-4-2-5-11-21)25-14-8-9-19-29(28(25)31)23-12-6-3-7-13-23/h2-7,10-13,15-18,25-26H,8-9,14,19-20H2,1H3
• InChIKey: LCPKZYWDWZRWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]-1-phenylazepan-2-one
• IUPAC Traditional name: 3-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]-1-phenylazepan-2-one

Database IDs

• PubChem SID: 164238446
• PubChem CID: 3800130

CALCULATED PROPERTIES

• Acid pKa: 16.148134
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.320435
• LogD (pH = 7.4): 5.320435
• Log P: 5.320435
• Molar Refractivity: 126.5 cm^3
• Polarizability: 49.147034 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds