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

• ChemBase ID: 330046
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)CC)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C24H29N5O4/c1-4-17-5-7-18(8-6-17)15-28-10-9-20-23(21(32-3)13-22(30)29(20)12-11-28)24(31)25-14-19-16(2)26-33-27-19/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,25,31)
• InChIKey: ZNKFTKLORQETAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379589
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2720424
• LogD (pH = 7.4): 0.38458705
• Log P: 0.76710683
• Molar Refractivity: 127.5969 cm^3
• Polarizability: 47.067043 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.55
• LOG S: -3.96
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 5