2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[4-(oxolan-2-yl)butyl]acetamide

• ChemBase ID: 579097
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCCC1OCCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCCC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c22-17(19-10-4-3-7-15-8-5-11-24-15)13-21-18(23)16-9-2-1-6-14(16)12-20-21/h1-2,6,9,12,15H,3-5,7-8,10-11,13H2,(H,19,22)
• InChIKey: TZMSOWVZPKUIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[4-(oxolan-2-yl)butyl]acetamide
• IUPAC Traditional name: N-[4-(oxolan-2-yl)butyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: 2-(1-oxo-2(1H)-phthalazinyl)-N-[4-(tetrahydro-2-furanyl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5487618
• LogD (pH = 7.4): 1.5487618
• Log P: 1.5487618
• Molar Refractivity: 92.2434 cm^3
• Polarizability: 34.595406 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.12
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7