2-[3-(4-aminoazepane-1-carbonyl)phenyl]-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 734491
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)N2CCC(N)CCC2)ccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-19-9-2-3-10-20(19)22(28)26(24-15)18-8-4-6-16(14-18)21(27)25-12-5-7-17(23)11-13-25/h2-4,6,8-10,14,17H,5,7,11-13,23H2,1H3
• InChIKey: PVQRQNJSYOCMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-aminoazepane-1-carbonyl)phenyl]-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[3-(4-aminoazepane-1-carbonyl)phenyl]-4-methylphthalazin-1-one
• Synonyms: 2-{3-[(4-amino-1-azepanyl)carbonyl]phenyl}-4-methyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.2758473
• LogD (pH = 7.4): -0.7325268
• Log P: 1.7432015
• Molar Refractivity: 109.5688 cm^3
• Polarizability: 41.271606 Å^3
• Polar Surface Area: 79.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.59
• LOG S: -2.45
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1