4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]butanamide

• ChemBase ID: 672578
• Molecular Formular: C19H16F3N3O2
• Molecular Mass: 375.3444496
• Monoisotopic Mass: 375.11946143
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1c(c(ccc1F)F)F
• Canonical SMILES: O=C(NCc1c(F)ccc(c1F)F)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H16F3N3O2/c20-14-7-8-15(21)18(22)13(14)10-23-17(26)6-3-9-25-11-24-16-5-2-1-4-12(16)19(25)27/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,23,26)
• InChIKey: GFNFMDSBXNSWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]butanamide
• IUPAC Traditional name: 4-(4-oxoquinazolin-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]butanamide
• Synonyms: 4-(4-oxoquinazolin-3(4H)-yl)-N-(2,3,6-trifluorobenzyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.208645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5193288
• LogD (pH = 7.4): 2.5213609
• Log P: 2.5213876
• Molar Refractivity: 95.3158 cm^3
• Polarizability: 34.16704 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.95
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6