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

• ChemBase ID: 458691
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H32N2O5/c1-17(2)32-19-13-11-18(12-14-19)16-27(21-9-5-6-15-26-24(21)28)25(29)20-8-7-10-22(30-3)23(20)31-4/h7-8,10-14,17,21H,5-6,9,15-16H2,1-4H3,(H,26,28)/t21-/m0/s1
• InChIKey: PIHZHOKRSATNFN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.671809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2531197
• LogD (pH = 7.4): 3.2531195
• Log P: 3.2531197
• Molar Refractivity: 122.7902 cm^3
• Polarizability: 47.370125 Å^3
• Polar Surface Area: 77.1 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -4.32
• Polar Surface Area: 77.1 Å^2