1-(3-propylmorpholin-4-yl)-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase ID: 402484
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C17H21N3O3/c1-2-5-13-10-22-9-8-20(13)16(21)11-23-17-14-6-3-4-7-15(14)18-12-19-17/h3-4,6-7,12-13H,2,5,8-11H2,1H3
• InChIKey: OSDSPYLYYFEWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propylmorpholin-4-yl)-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC Traditional name: 1-(3-propylmorpholin-4-yl)-2-(quinazolin-4-yloxy)ethanone
• Synonyms: 4-[2-oxo-2-(3-propylmorpholin-4-yl)ethoxy]quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.452692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.145038
• LogD (pH = 7.4): 2.1454027
• Log P: 2.1454072
• Molar Refractivity: 85.8957 cm^3
• Polarizability: 34.476692 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -3.56
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5