7-(2-methoxyphenyl)-2-(3-propyl-1,2-oxazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 315697
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12nc(c3onc(c3)CCC)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCCc1noc(c1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C20H22N4O3/c1-3-6-13-10-17(27-24-13)19-22-15-9-12(11-21-20(25)18(15)23-19)14-7-4-5-8-16(14)26-2/h4-5,7-8,10,12H,3,6,9,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZFKAGAXLSCCAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.554722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4869142
• LogD (pH = 7.4): 2.2956197
• Log P: 2.4903903
• Molar Refractivity: 111.8283 cm^3
• Polarizability: 38.538662 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -5.34
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5