6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 822514
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc3NC(=O)COc3cc2)ccn1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C15H13N5O2/c1-9-14(18-8-17-9)15-16-4-5-20(15)10-2-3-12-11(6-10)19-13(21)7-22-12/h2-6,8H,7H2,1H3,(H,17,18)(H,19,21)
• InChIKey: JEEGCNRBPONEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.424681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04440752
• LogD (pH = 7.4): 0.46551183
• Log P: 0.47544995
• Molar Refractivity: 101.2989 cm^3
• Polarizability: 31.083912 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.81
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 2