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

• ChemBase ID: 855996
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1c(c2occc2)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1c1ccco1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C22H19N3O2/c1-14-8-9-25-20(11-14)24-18-13-23-21(26)12-17(22(18)25)15-5-2-3-6-16(15)19-7-4-10-27-19/h2-11,17H,12-13H2,1H3,(H,23,26)
• InChIKey: HWNBDKCBFZXMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.203188
• LogD (pH = 7.4): 2.567418
• Log P: 2.575063
• Molar Refractivity: 103.7627 cm^3
• Polarizability: 40.30822 Å^3
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.09
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 2