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

• ChemBase ID: 848647
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C28H31N3O5/c1-34-23-13-14-24(26(17-23)35-2)28(33)31(25-8-4-6-16-30-27(25)32)18-20-9-11-22(12-10-20)36-19-21-7-3-5-15-29-21/h3,5,7,9-15,17,25H,4,6,8,16,18-19H2,1-2H3,(H,30,32)/t25-/m0/s1
• InChIKey: NLWFTJOSNPVLHH-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC Traditional name: 2,4-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• Synonyms: 2,4-dimethoxy-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546571
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.060135
• LogD (pH = 7.4): 3.067909
• Log P: 3.0680094
• Molar Refractivity: 135.5563 cm^3
• Polarizability: 52.37545 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -4.8
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 7