3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 335301
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2cc(no2)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H18ClN5O2/c19-16-11-13(26-22-16)5-6-17(25)23-7-9-24(10-8-23)18-14-3-1-2-4-15(14)20-12-21-18/h1-4,11-12H,5-10H2
• InChIKey: GQYCGXRDEYYESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 4-{4-[3-(3-chloro-5-isoxazolyl)propanoyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3668709
• LogD (pH = 7.4): 2.4324417
• Log P: 2.4333472
• Molar Refractivity: 100.5264 cm^3
• Polarizability: 38.107548 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.08
• LOG S: -2.83
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4