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

• ChemBase ID: 574783
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(N1CCOCC1)C)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C27H33N3O6/c1-18(28-11-13-35-14-12-28)26(32)29-8-7-22-25(27(33)34-2)23(17-24(31)30(22)10-9-29)36-21-15-19-5-3-4-6-20(19)16-21/h3-6,17-18,21H,7-16H2,1-2H3
• InChIKey: DIZMOJAGJSQRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[2-(morpholin-4-yl)propanoyl]-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-[2-(morpholin-4-yl)propanoyl]-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-[2-(4-morpholinyl)propanoyl]-7-oxo-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): 0.5201714
• LogD (pH = 7.4): 1.087251
• Log P: 1.1024237
• Molar Refractivity: 135.9558 cm^3
• Polarizability: 51.581093 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.39
• LOG S: -1.63
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5