methyl 3-(1-benzofuran-2-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 440973
• Molecular Formular: C27H25FN2O5
• Molecular Mass: 476.4962032
• Monoisotopic Mass: 476.17475013
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C27H25FN2O5/c1-33-27(32)26-22-10-11-29(16-21-14-19-4-2-3-5-23(19)35-21)12-13-30(22)25(31)15-24(26)34-17-18-6-8-20(28)9-7-18/h2-9,14-15H,10-13,16-17H2,1H3
• InChIKey: TUZZUJXTZFMOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-benzofuran-2-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(1-benzofuran-2-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1-benzofuran-2-ylmethyl)-9-[(4-fluorobenzyl)oxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9549515
• LogD (pH = 7.4): 2.6757574
• Log P: 3.1917498
• Molar Refractivity: 130.5 cm^3
• Polarizability: 50.14367 Å^3
• Polar Surface Area: 72.22 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: 4.71
• LOG S: -4.49
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6