N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 525034
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(15-25-21(27)19-9-4-3-6-16(19)12-23-25)22-10-5-11-24-13-17-7-1-2-8-18(17)14-24/h1-4,6-9,12H,5,10-11,13-15H2,(H,22,26)
• InChIKey: SWUURADTFRQRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6262794
• LogD (pH = 7.4): 1.1072689
• Log P: 1.6625865
• Molar Refractivity: 105.9294 cm^3
• Polarizability: 39.470695 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.93
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6