6-[(3-fluorophenyl)methoxy]-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 445233
• Molecular Formular: C25H27FN4O4
• Molecular Mass: 466.5046832
• Monoisotopic Mass: 466.20163358
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C25H27FN4O4/c26-20-8-4-7-19(13-20)17-34-21-14-29(12-11-18-5-2-1-3-6-18)24(32)16-30(15-21)25(33)22-9-10-23(31)28-27-22/h1-8,13,21H,9-12,14-17H2,(H,28,31)
• InChIKey: YNLLCXGYKBAXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0176725
• LogD (pH = 7.4): 2.0176508
• Log P: 2.017673
• Molar Refractivity: 123.4194 cm^3
• Polarizability: 47.163628 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -4.8
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 7