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

• ChemBase ID: 430121
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1oc(nn1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C14H14N4O2/c1-9(2)13-17-16-12(20-13)8-18-14(19)11-6-4-3-5-10(11)7-15-18/h3-7,9H,8H2,1-2H3
• InChIKey: HIENADFAMXIEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3592311
• LogD (pH = 7.4): 1.3592311
• Log P: 1.3592311
• Molar Refractivity: 75.5815 cm^3
• Polarizability: 27.019876 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: 1.18
• LOG S: -2.18
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 3