7,7-dimethyl-2-(3-phenylpropyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 518093
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c12c([nH]c(n1)CCCc1ccccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C18H23N3O/c1-18(2)11-14-16(17(22)19-12-18)21-15(20-14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: YECTZZFEVCEEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-(3-phenylpropyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-(3-phenylpropyl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1409607
• LogD (pH = 7.4): 3.151761
• Log P: 3.153009
• Molar Refractivity: 87.7923 cm^3
• Polarizability: 33.42555 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.55
• LOG S: -4.4
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4