7-(4-fluorophenyl)-2-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 443213
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: c12c([nH]c(n1)Cc1oc(cc1)C)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H18FN3O2/c1-11-2-7-15(25-11)9-17-22-16-8-13(10-21-19(24)18(16)23-17)12-3-5-14(20)6-4-12/h2-7,13H,8-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: VHWCHXYPDMEDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.777632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.408792
• LogD (pH = 7.4): 2.4204204
• Log P: 2.4221845
• Molar Refractivity: 92.0442 cm^3
• Polarizability: 33.98333 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -4.42
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3