2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 475016
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12nc(c3nc(no3)c3cc(ccc3)C)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H15N5O2/c1-9-4-2-5-10(8-9)13-20-16(23-21-13)14-18-11-6-3-7-17-15(22)12(11)19-14/h2,4-5,8H,3,6-7H2,1H3,(H,17,22)(H,18,19)
• InChIKey: AQZMOGWAAJMSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6654725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3345668
• LogD (pH = 7.4): 1.7152278
• Log P: 2.5207748
• Molar Refractivity: 116.6934 cm^3
• Polarizability: 31.574965 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -3.3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2