4-{[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 658003
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: n1[nH]c(=O)c2c(c1CNCc1cc(OCC(CN3CCCCCC3)O)ccc1)cccc2
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C25H32N4O3/c30-20(17-29-12-5-1-2-6-13-29)18-32-21-9-7-8-19(14-21)15-26-16-24-22-10-3-4-11-23(22)25(31)28-27-24/h3-4,7-11,14,20,26,30H,1-2,5-6,12-13,15-18H2,(H,28,31)
• InChIKey: LHQDSLZEANSLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-{[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}-2H-phthalazin-1-one
• Synonyms: 4-[({3-[3-(1-azepanyl)-2-hydroxypropoxy]benzyl}amino)methyl]-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043268
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7700753
• LogD (pH = 7.4): 0.3226428
• Log P: 2.4823475
• Molar Refractivity: 125.931 cm^3
• Polarizability: 48.45363 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.23
• LOG S: -3.58
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 9