4-acetamido-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}benzamide

• ChemBase ID: 579133
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)c1ccc(cc1)NC(=O)C)[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C25H31N3O4/c1-17(2)32-22-13-7-19(8-14-22)16-28(23-6-4-5-15-26-24(23)30)25(31)20-9-11-21(12-10-20)27-18(3)29/h7-14,17,23H,4-6,15-16H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1
• InChIKey: YHBQMWUBWQFYCM-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-acetamido-N-[(4-isopropoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-(acetylamino)-N-(4-isopropoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.461847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8061726
• LogD (pH = 7.4): 2.8061724
• Log P: 2.8061726
• Molar Refractivity: 124.7268 cm^3
• Polarizability: 47.20661 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -4.92
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6