4-benzyl-3-ethyl-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 741404
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)CCN(C(=O)c2n[nH]c(=O)cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H22N4O3/c1-2-15-13-22(19(26)16-8-9-17(24)21-20-16)11-10-18(25)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,21,24)
• InChIKey: VHCGEPKLVBTEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1505326
• LogD (pH = 7.4): 1.1486183
• Log P: 1.1505572
• Molar Refractivity: 97.8339 cm^3
• Polarizability: 36.943115 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.14
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4