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

• ChemBase ID: 438562
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12nc(c3onc(c3)CCC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: CCCc1noc(c1)c1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O3/c1-3-5-14-10-17(27-24-14)19-22-16-9-13(11-21-20(25)18(16)23-19)12-6-4-7-15(8-12)26-2/h4,6-8,10,13H,3,5,9,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: YDFGUKRDICBMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.555339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4869187
• LogD (pH = 7.4): 2.295825
• Log P: 2.4903903
• Molar Refractivity: 111.8283 cm^3
• Polarizability: 38.538513 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: 3.06
• LOG S: -5.34
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5