N-(4-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide

• ChemBase ID: 428542
• Molecular Formular: C27H26FN3O2
• Molecular Mass: 443.5126432
• Monoisotopic Mass: 443.20090531
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H26FN3O2/c1-17(32)29-20-10-7-18(8-11-20)16-31-14-13-22-21-5-3-4-6-24(21)30-26(22)27(31)19-9-12-23(28)25(15-19)33-2/h3-12,15,27,30H,13-14,16H2,1-2H3,(H,29,32)
• InChIKey: UDHNSFFOMMTFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2479644
• LogD (pH = 7.4): 4.694676
• Log P: 4.7047486
• Molar Refractivity: 129.3123 cm^3
• Polarizability: 49.847546 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.6
• LOG S: -5.93
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4