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

• ChemBase ID: 543106
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cccc2c1cc[nH]2)(C)C
• InChI: InChI=1S/C17H18N4O/c1-17(2)8-13-14(16(22)19-9-17)21-15(20-13)11-4-3-5-12-10(11)6-7-18-12/h3-7,18H,8-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: VAKDUFSGAYGURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.732972
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.4289727
• LogD (pH = 7.4): 2.4127343
• Log P: 2.4299994
• Molar Refractivity: 95.6158 cm^3
• Polarizability: 33.952045 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.9
• LOG S: -3.82
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1