methyl 7-oxo-3-(2-phenoxyacetyl)-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 579517
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C25H25N3O6/c1-32-25(31)24-20-10-12-27(23(30)17-33-19-8-3-2-4-9-19)13-14-28(20)22(29)15-21(24)34-16-18-7-5-6-11-26-18/h2-9,11,15H,10,12-14,16-17H2,1H3
• InChIKey: GMYFNOQFYQIMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-(2-phenoxyacetyl)-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-3-(2-phenoxyacetyl)-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-(phenoxyacetyl)-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.571236
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.84517336
• LogD (pH = 7.4): 0.85294753
• Log P: 0.8530476
• Molar Refractivity: 124.5066 cm^3
• Polarizability: 47.45795 Å^3
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.75
• LOG S: -3.46
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 7