6-(benzyloxy)-1-(2-methylpropyl)-4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 788591
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c(=O)cc2)CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C23H30N4O4/c1-17(2)12-26-13-20(31-16-18-6-4-3-5-7-18)14-27(15-23(26)30)22(29)11-9-19-8-10-21(28)25-24-19/h3-8,10,17,20H,9,11-16H2,1-2H3,(H,25,28)
• InChIKey: NVZWLHZDEMHDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-(2-methylpropyl)-4-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-isobutyl-4-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.502822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0968064
• LogD (pH = 7.4): 1.0965068
• Log P: 1.0968103
• Molar Refractivity: 117.748 cm^3
• Polarizability: 45.000862 Å^3
• Polar Surface Area: 91.31 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -3.89
• Polar Surface Area: 95.6 Å^2