5-methyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 506034
• Molecular Formular: C15H11N5O3
• Molecular Mass: 309.27954
• Monoisotopic Mass: 309.08618924
• SMILES: n1(c(=O)oc2c1cc(cc2)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1onc(n1)c1cccnn1)c(=O)o2
• InChI: InChI=1S/C15H11N5O3/c1-9-4-5-12-11(7-9)20(15(21)22-12)8-13-17-14(19-23-13)10-3-2-6-16-18-10/h2-7H,8H2,1H3
• InChIKey: MIBPLZITNILHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazol-2-one
• Synonyms: 5-methyl-3-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.653488
• LogD (pH = 7.4): 1.6534897
• Log P: 1.6534897
• Molar Refractivity: 91.7225 cm^3
• Polarizability: 30.190153 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.8
• LOG S: -2.99
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 3