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

• ChemBase ID: 584586
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H17N3O3/c1-20-11-7-3-5-9(13(11)21-2)14-17-10-6-4-8-16-15(19)12(10)18-14/h3,5,7H,4,6,8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: LVXHHZINAFKWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.490562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.272028
• LogD (pH = 7.4): 1.2433165
• Log P: 1.2729211
• Molar Refractivity: 88.586 cm^3
• Polarizability: 30.097795 Å^3
• Polar Surface Area: 76.24 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: 1.04
• LOG S: -3.21
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3