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

• ChemBase ID: 578577
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)c1c(c(OC)ccc1)O)(C)C
• Canonical SMILES: COc1cccc(c1O)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-21(2,3)20-23-12-14-15(10-22(4,5)11-16(14)25-20)24-19(27)13-8-7-9-17(28-6)18(13)26/h7-9,12,15,26H,10-11H2,1-6H3,(H,24,27)
• InChIKey: OPAQYIGZYWBYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.727325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7750115
• LogD (pH = 7.4): 4.755795
• Log P: 4.7756763
• Molar Refractivity: 108.8626 cm^3
• Polarizability: 41.621037 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.41
• LOG S: -4.91
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4