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

• ChemBase ID: 587872
• Molecular Formular: C17H14ClN3O2
• Molecular Mass: 327.76496
• Monoisotopic Mass: 327.07745438
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1cocc1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cocc1
• InChI: InChI=1S/C17H14ClN3O2/c18-13-3-1-10(2-4-13)12-7-14-15(17(22)19-8-12)21-16(20-14)11-5-6-23-9-11/h1-6,9,12H,7-8H2,(H,19,22)(H,20,21)
• InChIKey: GIMHPJKKDKCRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8290014
• LogD (pH = 7.4): 2.822
• Log P: 2.8313305
• Molar Refractivity: 97.5444 cm^3
• Polarizability: 33.314537 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -5.22
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2