2-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 415264
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c23-17-9-6-13-25(14-12-17)20(27)15-26-22(28)19-11-5-4-10-18(19)21(24-26)16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15,23H2
• InChIKey: ZNAUIWGMEOJKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-4-phenylphthalazin-1-one
• Synonyms: 2-[2-(4-amino-1-azepanyl)-2-oxoethyl]-4-phenyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2117
• LogD (pH = 7.4): -0.66838336
• Log P: 1.807349
• Molar Refractivity: 108.7923 cm^3
• Polarizability: 41.303795 Å^3
• Polar Surface Area: 79.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.58
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 3