2-(5-methoxy-1H-indol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 435187
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12nc(c3[nH]c4c(c3)cc(cc4)OC)[nH]c1CCCNC2=O
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H16N4O2/c1-22-10-4-5-11-9(7-10)8-13(18-11)15-19-12-3-2-6-17-16(21)14(12)20-15/h4-5,7-8,18H,2-3,6H2,1H3,(H,17,21)(H,19,20)
• InChIKey: AOLQCABIAZVIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.4493554
• Molar Refractivity: 93.0868 cm^3
• Polarizability: 32.759277 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.581342
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4485179
• LogD (pH = 7.4): 1.4251379

供应商提供(Chembridge)

• Log P: 2.17
• LOG S: -3.71
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 3