2-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 224640
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: N1(C(=O)c2c(NC1C(C)C)cccc2)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2C(Nc3c(C2=O)cccc3)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H27N3O5/c1-13(2)21-24-16-9-7-6-8-15(16)22(27)25(21)12-19(26)23-14-10-17(28-3)20(30-5)18(11-14)29-4/h6-11,13,21,24H,12H2,1-5H3,(H,23,26)
• InChIKey: RLARQMGZQYZCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-(2-isopropyl-4-oxo-1,2-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164280550
• PubChem CID: 52994340

CALCULATED PROPERTIES

• Acid pKa: 13.194392
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.117574
• LogD (pH = 7.4): 3.1175923
• Log P: 3.1175933
• Molar Refractivity: 115.4431 cm^3
• Polarizability: 43.00051 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds