2-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 747692
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H16N4O2/c1-21-7-6-18-11-16-9-13(18)10-19-15(20)14-5-3-2-4-12(14)8-17-19/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: GUPGCCQFQKUPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}phthalazin-1-one
• Synonyms: 2-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.448733
• LogD (pH = 7.4): 0.88619834
• Log P: 0.9162698
• Molar Refractivity: 80.4593 cm^3
• Polarizability: 29.389479 Å^3
• Polar Surface Area: 59.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.24
• LOG S: -2.38
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 5