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

• ChemBase ID: 708587
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c([nH]c(n1)CCc1c(OC)cccc1)CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccccc1CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2)10-13-16(17(22)19-11-18)21-15(20-13)9-8-12-6-4-5-7-14(12)23-3/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: QQRZTZDQCDVPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.945697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5386393
• LogD (pH = 7.4): 2.5495315
• Log P: 2.5507689
• Molar Refractivity: 89.6545 cm^3
• Polarizability: 34.103184 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.0
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4