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

• ChemBase ID: 739283
• Molecular Formular: C16H13N5O3
• Molecular Mass: 323.30612
• Monoisotopic Mass: 323.1018393
• SMILES: c1(nc(on1)CNCc1n[nH]c(=O)c2c1cccc2)c1occc1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H13N5O3/c22-16-11-5-2-1-4-10(11)12(19-20-16)8-17-9-14-18-15(21-24-14)13-6-3-7-23-13/h1-7,17H,8-9H2,(H,20,22)
• InChIKey: LKWOPYJPVKHIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.035885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1366724
• LogD (pH = 7.4): 1.474952
• Log P: 1.4816287
• Molar Refractivity: 96.4883 cm^3
• Polarizability: 32.108334 Å^3
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.11
• LOG S: -2.96
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 5