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

• ChemBase ID: 385872
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C28H31N3O5/c1-34-25-11-7-9-23(26(25)35-2)28(33)31(24-10-4-6-17-30-27(24)32)18-20-12-14-22(15-13-20)36-19-21-8-3-5-16-29-21/h3,5,7-9,11-16,24H,4,6,10,17-19H2,1-2H3,(H,30,32)/t24-/m0/s1
• InChIKey: YMBYHQMXQQPZFW-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67082
• 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: 52.377552 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: 3.21
• LOG S: -4.52
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 7