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

• ChemBase ID: 758817
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12nc([nH]c1CCCNC2=O)CCn1ccc2c1cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C17H18N4O/c22-17-16-13(5-3-9-18-17)19-15(20-16)8-11-21-10-7-12-4-1-2-6-14(12)21/h1-2,4,6-7,10H,3,5,8-9,11H2,(H,18,22)(H,19,20)
• InChIKey: FCFMKHNKHOTURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.83672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9112471
• LogD (pH = 7.4): 1.919074
• Log P: 1.9205837
• Molar Refractivity: 85.1802 cm^3
• Polarizability: 33.100742 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.09
• LOG S: -3.13
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3