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

• ChemBase ID: 352502
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H15N5O2/c1-9-18-15(21-23-9)11-6-4-10(5-7-11)14-19-12-3-2-8-17-16(22)13(12)20-14/h4-7H,2-3,8H2,1H3,(H,17,22)(H,19,20)
• InChIKey: PMACJIAXLCHLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.809207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8334532
• LogD (pH = 7.4): 1.8203448
• Log P: 1.8345827
• Molar Refractivity: 106.1275 cm^3
• Polarizability: 32.204678 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: 1.59
• LOG S: -3.71
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2