6-[(3-methoxyphenyl)methoxy]-4-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 616667
• Molecular Formular: C28H34N4O5
• Molecular Mass: 506.59336
• Monoisotopic Mass: 506.25292021
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C28H34N4O5/c1-36-24-9-5-8-22(16-24)20-37-25-17-31(15-14-21-6-3-2-4-7-21)28(35)19-32(18-25)27(34)13-11-23-10-12-26(33)30-29-23/h2-9,16,25H,10-15,17-20H2,1H3,(H,30,33)
• InChIKey: LYAVSKHAYSJQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-4-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.582528
• LogD (pH = 7.4): 1.5825552
• Log P: 1.5825683
• Molar Refractivity: 138.7646 cm^3
• Polarizability: 53.66693 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.29
• LOG S: -4.87
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 9