2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 678223
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(COc1ccccc1)C
• Canonical SMILES: CC(COc1ccccc1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H21N3O2/c1-14(13-24-15-7-3-2-4-8-15)20-12-11-18-21-17-10-6-5-9-16(17)19(23)22-18/h2-10,14,20H,11-13H2,1H3,(H,21,22,23)
• InChIKey: YPFVJWYDJVDJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}-3H-quinazolin-4-one
• Synonyms: 2-{2-[(1-methyl-2-phenoxyethyl)amino]ethyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.007681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55039746
• LogD (pH = 7.4): 0.727428
• Log P: 2.208396
• Molar Refractivity: 95.1946 cm^3
• Polarizability: 35.98567 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.38
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7