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

• ChemBase ID: 719990
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)CCN1c2c(CC1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCN1CCc2c1cccc2
• InChI: InChI=1S/C17H20N4O/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/h1-2,4,6H,3,5,7-11H2,(H,18,22)(H,19,20)
• InChIKey: HFZHHWSRCQYJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.829213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7250506
• LogD (pH = 7.4): 1.7443936
• Log P: 1.746078
• Molar Refractivity: 86.9352 cm^3
• Polarizability: 31.995323 Å^3
• Polar Surface Area: 61.02 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: 1.91
• LOG S: -2.99
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3