N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 577509
• Molecular Formular: C16H17N5O4
• Molecular Mass: 343.33728
• Monoisotopic Mass: 343.12805405
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCOc1nonc1C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H17N5O4/c1-9(13-11-5-3-4-6-12(11)15(23)19-18-13)14(22)17-7-8-24-16-10(2)20-25-21-16/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,19,23)
• InChIKey: KAFNSNNONLDMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043287
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.64570373
• LogD (pH = 7.4): 0.64561737
• Log P: 0.64570487
• Molar Refractivity: 89.4616 cm^3
• Polarizability: 32.694344 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.32
• LOG S: -3.29
• Polar Surface Area: 123.0 Å^2
• Rotatable Bonds: 6