2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

• ChemBase ID: 223745
• Molecular Formular: C24H21N3O5
• Molecular Mass: 431.44064
• Monoisotopic Mass: 431.14812079
• SMILES: n1(c(=O)c2c(nc1)cccc2)c1c(C(=O)Nc2cc(c(c(c2)OC)OC)OC)cccc1
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2n2cnc3c(c2=O)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C24H21N3O5/c1-30-20-12-15(13-21(31-2)22(20)32-3)26-23(28)17-9-5-7-11-19(17)27-14-25-18-10-6-4-8-16(18)24(27)29/h4-14H,1-3H3,(H,26,28)
• InChIKey: KGWRWNSBWLSMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

Database IDs

• PubChem SID: 164279655
• PubChem CID: 49652458

CALCULATED PROPERTIES

• Acid pKa: 10.760707
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.225245
• LogD (pH = 7.4): 3.2250676
• Log P: 3.2252474
• Molar Refractivity: 122.4968 cm^3
• Polarizability: 44.932392 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds