3-{2-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 504230
• Molecular Formular: C26H20FN3O3
• Molecular Mass: 441.4537032
• Monoisotopic Mass: 441.14886974
• SMILES: c12C(N(C(=O)Cn3c(=O)oc4c3cccc4)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C26H20FN3O3/c27-19-9-3-1-8-18(19)25-24-17(16-7-2-4-10-20(16)28-24)13-14-29(25)23(31)15-30-21-11-5-6-12-22(21)33-26(30)32/h1-12,25,28H,13-15H2
• InChIKey: QOJFDVNERPFTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0241523
• LogD (pH = 7.4): 4.0241523
• Log P: 4.0241523
• Molar Refractivity: 120.4657 cm^3
• Polarizability: 47.021446 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -5.87
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 3