methyl 3-{[5-(2-chlorophenyl)furan-2-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 411650
• Molecular Formular: C25H27ClN2O5
• Molecular Mass: 470.94528
• Monoisotopic Mass: 470.16084965
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN2O5/c1-16(2)32-22-14-23(29)28-13-12-27(11-10-20(28)24(22)25(30)31-3)15-17-8-9-21(33-17)18-6-4-5-7-19(18)26/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: YGLYIDPIEKQDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[5-(2-chlorophenyl)furan-2-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-{[5-(2-chlorophenyl)furan-2-yl]methyl}-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-{[5-(2-chlorophenyl)-2-furyl]methyl}-9-isopropoxy-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): 1.1695904
• LogD (pH = 7.4): 2.8418229
• Log P: 3.250351
• Molar Refractivity: 128.3292 cm^3
• Polarizability: 49.901913 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: 4.82
• LOG S: -4.01
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5