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

• ChemBase ID: 380612
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: c1(nc2c(C(NC(=O)c3ccc(cc3)F)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H25FN4O2/c1-21(2)11-17(24-19(27)14-3-5-15(22)6-4-14)16-13-23-20(25-18(16)12-21)26-7-9-28-10-8-26/h3-6,13,17H,7-12H2,1-2H3,(H,24,27)
• InChIKey: GQXJOPTTXFNPOY-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-fluorobenzamide
• IUPAC Traditional name: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-4-fluorobenzamide
• Synonyms: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0045812
• LogD (pH = 7.4): 3.0092711
• Log P: 3.0093315
• Molar Refractivity: 105.7572 cm^3
• Polarizability: 39.36741 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -5.69
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3