3,4,5-trimethoxy-N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzamide

• ChemBase ID: 201191
• Molecular Formular: C27H29N3O8
• Molecular Mass: 523.53446
• Monoisotopic Mass: 523.1954649
• SMILES: c12c(nc(NC(=O)c3cc(c(c(c3)OC)OC)OC)nc2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H29N3O8/c1-33-20-9-15(10-21(34-2)24(20)37-5)14-7-18-17(19(31)8-14)13-28-27(29-18)30-26(32)16-11-22(35-3)25(38-6)23(12-16)36-4/h9-14H,7-8H2,1-6H3,(H,28,29,30,32)
• InChIKey: XGVSDKHAGBJDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257101
• PubChem CID: 3835253

CALCULATED PROPERTIES

• Acid pKa: 9.406063
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 2.4769454
• LogD (pH = 7.4): 2.472948
• Log P: 2.4769967
• Molar Refractivity: 139.4695 cm^3
• Polarizability: 52.63762 Å^3
• Polar Surface Area: 127.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds