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

• ChemBase ID: 545363
• Molecular Formular: C25H24ClN3O5
• Molecular Mass: 481.92816
• Monoisotopic Mass: 481.14044856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(Cl)cccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O5/c1-33-25(32)24-20-9-11-28(22(30)14-17-6-2-3-8-19(17)26)12-13-29(20)23(31)15-21(24)34-16-18-7-4-5-10-27-18/h2-8,10,15H,9,11-14,16H2,1H3
• InChIKey: RYUVCEHFPAXFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7666543
• LogD (pH = 7.4): 1.7744285
• Log P: 1.7745285
• Molar Refractivity: 128.0712 cm^3
• Polarizability: 48.656536 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.69
• LOG S: -4.82
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6