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

• ChemBase ID: 425217
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(nccc3)ccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H31N3O5/c1-33-27(32)26-23-10-12-29(17-19-6-4-9-22-21(19)8-5-11-28-22)13-14-30(23)25(31)16-24(26)35-18-20-7-2-3-15-34-20/h4-6,8-9,11,16,20H,2-3,7,10,12-15,17-18H2,1H3
• InChIKey: ICCWJAWSIKFNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-(5-quinolinylmethyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): -0.29656625
• LogD (pH = 7.4): 1.4764664
• Log P: 2.2662625
• Molar Refractivity: 133.7294 cm^3
• Polarizability: 52.301243 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.92
• LOG S: -3.43
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6