14-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 771633
• Molecular Formular: C21H16ClN3O2
• Molecular Mass: 377.82364
• Monoisotopic Mass: 377.09310445
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)c1cccc(c1)Cl)n1c(n2)cccc1
• InChI: InChI=1S/C21H16ClN3O2/c22-14-5-3-4-13(10-14)17-7-8-18(27-17)15-11-20(26)23-12-16-21(15)25-9-2-1-6-19(25)24-16/h1-10,15H,11-12H2,(H,23,26)
• InChIKey: ASFOIUUUSVLPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-[5-(3-chlorophenyl)-2-furyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4645004
• Log P: 2.4713366
• Molar Refractivity: 103.459 cm^3
• Polarizability: 40.394444 Å^3
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.186645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1261153

供应商提供(Chembridge)

• Log P: 3.41
• LOG S: -4.87
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1