3,4,5-trimethoxy-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}benzamide

• ChemBase ID: 199208
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: c12c(nc(NC(=O)c3cc(c(c(c3)OC)OC)OC)nc2)CC(CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H29N3O5/c1-15(2)16-6-8-17(9-7-16)18-10-21-20(22(31)11-18)14-28-27(29-21)30-26(32)19-12-23(33-3)25(35-5)24(13-19)34-4/h6-9,12-15,18H,10-11H2,1-5H3,(H,28,29,30,32)
• InChIKey: HMVFLRLPBLCEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}benzamide
• IUPAC Traditional name: N-[7-(4-isopropylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164255118
• PubChem CID: 3824817

CALCULATED PROPERTIES

• Acid pKa: 9.406063
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.194968
• LogD (pH = 7.4): 4.190971
• Log P: 4.1950197
• Molar Refractivity: 134.2707 cm^3
• Polarizability: 50.452526 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds