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

• ChemBase ID: 772068
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c12nc([nH]c1CCCNC2=O)C1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C18H20FN3O2/c19-13-4-1-3-12(11-13)18(6-9-24-10-7-18)17-21-14-5-2-8-20-16(23)15(14)22-17/h1,3-4,11H,2,5-10H2,(H,20,23)(H,21,22)
• InChIKey: INHZBUKIZPPWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-fluorophenyl)oxan-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[4-(3-fluorophenyl)oxan-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.292318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9370286
• LogD (pH = 7.4): 1.9351983
• Log P: 1.9400841
• Molar Refractivity: 99.0562 cm^3
• Polarizability: 33.164673 Å^3
• Polar Surface Area: 67.01 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: 1.69
• LOG S: -3.05
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2