N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-2-carboxamide

• ChemBase ID: 470951
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)c1occc1)(C)C
• Canonical SMILES: O=C(c1ccco1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-18(2,3)17-20-11-12-13(9-19(4,5)10-14(12)22-17)21-16(23)15-7-6-8-24-15/h6-8,11,13H,9-10H2,1-5H3,(H,21,23)
• InChIKey: QJSZVMFTLKBPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)furan-2-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.39
• LOG S: -5.27
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 3.6563983
• LogD (pH = 7.4): 3.6568017
• Log P: 3.656807
• Molar Refractivity: 92.8094 cm^3
• Polarizability: 35.368843 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.021271
• H Acceptors: 3
• H Donor: 1