5-fluoro-3-[2-(morpholin-4-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 851535
• Molecular Formular: C14H16FN3O2
• Molecular Mass: 277.2941432
• Monoisotopic Mass: 277.12265499
• SMILES: c1(=O)n(cnc2c1c(F)ccc2)CCN1CCOCC1
• Canonical SMILES: Fc1cccc2c1c(=O)n(cn2)CCN1CCOCC1
• InChI: InChI=1S/C14H16FN3O2/c15-11-2-1-3-12-13(11)14(19)18(10-16-12)5-4-17-6-8-20-9-7-17/h1-3,10H,4-9H2
• InChIKey: IHAFMXBLBZJQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-[2-(morpholin-4-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-fluoro-3-[2-(morpholin-4-yl)ethyl]quinazolin-4-one
• Synonyms: 5-fluoro-3-(2-morpholin-4-ylethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49638087
• LogD (pH = 7.4): 0.8832331
• Log P: 0.89126384
• Molar Refractivity: 75.1061 cm^3
• Polarizability: 27.243082 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -1.96
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3