N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 680575
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)8-13-9-14(26-23-13)10-20-18(24)12(3)17-15-6-4-5-7-16(15)19(25)22-21-17/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: QFZJIYIJRQQSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2594917
• LogD (pH = 7.4): 2.2594073
• Log P: 2.2594957
• Molar Refractivity: 97.9339 cm^3
• Polarizability: 36.45677 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -3.11
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6