methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(furan-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 550076
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cocc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C25H24N2O6/c1-31-25(30)23-20-6-8-26(24(29)18-7-11-32-15-18)9-10-27(20)22(28)14-21(23)33-19-12-16-4-2-3-5-17(16)13-19/h2-5,7,11,14-15,19H,6,8-10,12-13H2,1H3
• InChIKey: OIZOVURGPIZJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(furan-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(furan-3-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(3-furoyl)-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): 1.8550813
• LogD (pH = 7.4): 1.8550813
• Log P: 1.8550813
• Molar Refractivity: 122.1423 cm^3
• Polarizability: 45.307194 Å^3
• Polar Surface Area: 89.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.16
• LOG S: -3.74
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4