N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-4,4,4-trifluorobutanamide

• ChemBase ID: 783562
• Molecular Formular: C18H25F3N4O2
• Molecular Mass: 386.4119096
• Monoisotopic Mass: 386.19296072
• SMILES: c1(nc2c(C(NC(=O)CCC(F)(F)F)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c1-17(2)9-13(23-15(26)3-4-18(19,20)21)12-11-22-16(24-14(12)10-17)25-5-7-27-8-6-25/h11,13H,3-10H2,1-2H3,(H,23,26)
• InChIKey: GWJSZQOPXSCDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-4,4,4-trifluorobutanamide
• Synonyms: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3429701
• LogD (pH = 7.4): 2.347659
• Log P: 2.347721
• Molar Refractivity: 94.8815 cm^3
• Polarizability: 35.190697 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -5.11
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4