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

• ChemBase ID: 518551
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C26H30N4O5/c1-34-21-9-5-8-20(14-21)18-35-22-15-29(13-12-19-6-3-2-4-7-19)25(32)17-30(16-22)26(33)23-10-11-24(31)28-27-23/h2-9,14,22H,10-13,15-18H2,1H3,(H,28,31)
• InChIKey: BCZWIURTJUEWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)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: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7172993
• LogD (pH = 7.4): 1.7172776
• Log P: 1.7172997
• Molar Refractivity: 129.6662 cm^3
• Polarizability: 49.993286 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.33
• LOG S: -4.19
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 7