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

• ChemBase ID: 510008
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)Cn1ccc2c1cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cn1ccc2c1cccc2
• InChI: InChI=1S/C16H16N4O/c21-16-15-12(5-3-8-17-16)18-14(19-15)10-20-9-7-11-4-1-2-6-13(11)20/h1-2,4,6-7,9H,3,5,8,10H2,(H,17,21)(H,18,19)
• InChIKey: SKXZYUZMQBRJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6796514
• LogD (pH = 7.4): 1.6802078
• Log P: 1.683571
• Molar Refractivity: 80.4808 cm^3
• Polarizability: 31.33611 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -2.95
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2