N-[(3-fluorophenyl)methyl]-9-methoxy-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 719317
• Molecular Formular: C26H26FN3O4S
• Molecular Mass: 495.5657432
• Monoisotopic Mass: 495.16280555
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(SC)cccc1)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)c1ccccc1SC
• InChI: InChI=1S/C26H26FN3O4S/c1-34-21-15-23(31)30-13-12-29(26(33)19-8-3-4-9-22(19)35-2)11-10-20(30)24(21)25(32)28-16-17-6-5-7-18(27)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,28,32)
• InChIKey: MAZKQHUCQWFHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-9-methoxy-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-9-methoxy-3-[2-(methylsulfanyl)benzoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-(3-fluorobenzyl)-9-methoxy-3-[2-(methylthio)benzoyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1349432
• LogD (pH = 7.4): 2.1349442
• Log P: 2.1349442
• Molar Refractivity: 136.8192 cm^3
• Polarizability: 50.6046 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -6.29
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4