2-(5-methoxyfuran-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 424292
• Molecular Formular: C24H19F3N2O3
• Molecular Mass: 440.4144696
• Monoisotopic Mass: 440.13477714
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H19F3N2O3/c1-31-20-10-9-19(32-20)23(30)29-12-11-17-16-7-2-3-8-18(16)28-21(17)22(29)14-5-4-6-15(13-14)24(25,26)27/h2-10,13,22,28H,11-12H2,1H3
• InChIKey: CMRBUABIGWQOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxyfuran-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-(5-methoxyfuran-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(5-methoxy-2-furoyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.708318
• LogD (pH = 7.4): 4.708318
• Log P: 4.708318
• Molar Refractivity: 112.1799 cm^3
• Polarizability: 42.71662 Å^3
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -6.74
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 2