2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 368504
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H16N4O2/c21-16-13-8-4-3-7-12(13)9-17-20(16)10-14-18-15(22-19-14)11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6,10H2
• InChIKey: QOMBMNPCXBGZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]phthalazin-1-one
• Synonyms: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.127901
• LogD (pH = 7.4): 3.127901
• Log P: 3.127901
• Molar Refractivity: 82.8555 cm^3
• Polarizability: 29.968159 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.9
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 3