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

• ChemBase ID: 667477
• Molecular Formular: C26H27N3O6
• Molecular Mass: 477.50908
• Monoisotopic Mass: 477.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(c1ccccc1)OC)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H27N3O6/c1-33-24(19-6-4-3-5-7-19)25(31)28-13-10-20-23(26(32)34-2)21(16-22(30)29(20)15-14-28)35-17-18-8-11-27-12-9-18/h3-9,11-12,16,24H,10,13-15,17H2,1-2H3
• InChIKey: SYCWGCBCVYOXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9127072
• LogD (pH = 7.4): 1.0154517
• Log P: 1.01698
• Molar Refractivity: 129.878 cm^3
• Polarizability: 49.30044 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: 2.76
• LOG S: -3.62
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 6