N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 590654
• Molecular Formular: C19H15FN4O2
• Molecular Mass: 350.3464032
• Monoisotopic Mass: 350.11790396
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H15FN4O2/c20-13-5-6-16-12(7-13)8-14(23-16)9-21-18(25)10-24-11-22-17-4-2-1-3-15(17)19(24)26/h1-8,11,23H,9-10H2,(H,21,25)
• InChIKey: ZATFTCZUNXSBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7279353
• LogD (pH = 7.4): 1.7290577
• Log P: 1.7290728
• Molar Refractivity: 96.3926 cm^3
• Polarizability: 36.167633 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -4.36
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4