N-[7-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 200182
• Molecular Formular: C26H27N3O7
• Molecular Mass: 493.50848
• Monoisotopic Mass: 493.18490022
• SMILES: c12c(nc(NC(=O)c3cc(c(c(c3)OC)OC)OC)nc2)CC(CC1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H27N3O7/c1-32-20-7-6-14(10-21(20)33-2)15-8-18-17(19(30)9-15)13-27-26(28-18)29-25(31)16-11-22(34-3)24(36-5)23(12-16)35-4/h6-7,10-13,15H,8-9H2,1-5H3,(H,27,28,29,31)
• InChIKey: SGJDJXOKIVFFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[7-(3,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164256092
• PubChem CID: 3776493

CALCULATED PROPERTIES

• Acid pKa: 9.406063
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.6346166
• LogD (pH = 7.4): 2.6306195
• Log P: 2.6346679
• Molar Refractivity: 133.0063 cm^3
• Polarizability: 50.093605 Å^3
• Polar Surface Area: 118.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds