5-[7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 831596
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1oc(C(=O)N(C)C)cc1
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C21H22N4O4/c1-25(2)21(27)17-8-7-16(29-17)19-23-15-10-13(11-22-20(26)18(15)24-19)12-5-4-6-14(9-12)28-3/h4-9,13H,10-11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: HQLVBTQDVQAELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylfuran-2-carboxamide
• IUPAC Traditional name: 5-[7-(3-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylfuran-2-carboxamide
• Synonyms: 5-[7-(3-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl]-N,N-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.914214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2059013
• LogD (pH = 7.4): 1.1076372
• Log P: 1.2076093
• Molar Refractivity: 117.8296 cm^3
• Polarizability: 40.51559 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -3.15
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4