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

• ChemBase ID: 476971
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2)10-14-15(17(22)19-11-18)21-16(20-14)12-4-6-13(7-5-12)24-9-8-23-3/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: PVPLISMFIROPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1252038
• LogD (pH = 7.4): 2.115951
• Log P: 2.1265905
• Molar Refractivity: 102.036 cm^3
• Polarizability: 35.61926 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.4
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5