9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(4-phenylbutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 440594
• Molecular Formular: C25H29N5O5
• Molecular Mass: 479.52826
• Monoisotopic Mass: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCc1ccccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H29N5O5/c1-17-19(28-35-27-17)16-26-25(33)24-20-11-12-29(13-14-30(20)23(32)15-21(24)34-2)22(31)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15H,6,9-14,16H2,1-2H3,(H,26,33)
• InChIKey: CQTGQENMKHTVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(4-phenylbutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(4-phenylbutanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(4-phenylbutanoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.03501425
• LogD (pH = 7.4): 0.035014592
• Log P: 0.03501513
• Molar Refractivity: 131.5372 cm^3
• Polarizability: 48.708706 Å^3
• Polar Surface Area: 117.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.05
• LOG S: -4.65
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 7