2-{2-[(4-phenylbutan-2-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 660767
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N3O/c1-16(11-12-17-7-3-2-4-8-17)21-13-14-23-20(24)19-10-6-5-9-18(19)15-22-23/h2-10,15-16,21H,11-14H2,1H3
• InChIKey: PURZUIHRYDRSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-phenylbutan-2-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[(4-phenylbutan-2-yl)amino]ethyl}phthalazin-1-one
• Synonyms: 2-{2-[(1-methyl-3-phenylpropyl)amino]ethyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5583774
• LogD (pH = 7.4): 1.6927284
• Log P: 3.7234397
• Molar Refractivity: 98.186 cm^3
• Polarizability: 37.096287 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.54
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7