N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase ID: 410505
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)NC2c3c(nc(nc3)C(C)(C)C)CC(C2)(C)C)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-12-8-17(26)28-13(2)18(12)19(27)24-15-9-22(6,7)10-16-14(15)11-23-20(25-16)21(3,4)5/h8,11,15H,9-10H2,1-7H3,(H,24,27)
• InChIKey: WBSCIQHXYYNUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7158842
• LogD (pH = 7.4): 3.7162898
• Log P: 3.716295
• Molar Refractivity: 109.3001 cm^3
• Polarizability: 41.5651 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -4.21
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 3