N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methoxypropanamide

• ChemBase ID: 771063
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCOC)(C)C
• Canonical SMILES: COCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-17(2,3)16-19-11-12-13(20-15(22)7-8-23-6)9-18(4,5)10-14(12)21-16/h11,13H,7-10H2,1-6H3,(H,20,22)
• InChIKey: VGYIATKKXXUKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methoxypropanamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-methoxypropanamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.832383
• LogD (pH = 7.4): 2.8327868
• Log P: 2.8327918
• Molar Refractivity: 90.9008 cm^3
• Polarizability: 35.33344 Å^3
• Polar Surface Area: 64.11 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: 2.51
• LOG S: -4.23
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4