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

• ChemBase ID: 830187
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12c([nH]c(n1)COCCC)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCCOCc1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C18H23N3O3/c1-3-8-24-11-16-20-14-9-12(10-19-18(22)17(14)21-16)13-6-4-5-7-15(13)23-2/h4-7,12H,3,8-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: KAGCUYYUHGTMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.133153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7306755
• LogD (pH = 7.4): 1.7258737
• Log P: 1.7328724
• Molar Refractivity: 91.7545 cm^3
• Polarizability: 34.88138 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.04
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6