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

• ChemBase ID: 316499
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c12c([nH]c(n1)CCN1CCOCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCN1CCOCC1)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-15(2)9-11-13(14(20)16-10-15)18-12(17-11)3-4-19-5-7-21-8-6-19/h3-10H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: GITGQLXTHPXTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.820667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7490467
• LogD (pH = 7.4): 0.28068078
• Log P: 0.3395425
• Molar Refractivity: 81.0713 cm^3
• Polarizability: 30.943995 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.93
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3