3,4,5-trimethoxy-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]benzamide

• ChemBase ID: 224488
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O5/c1-26-16-10-13(11-17(27-2)18(16)28-3)19(24)21-8-9-23-12-22-15-7-5-4-6-14(15)20(23)25/h4-7,10-12H,8-9H2,1-3H3,(H,21,24)
• InChIKey: SMZBLSXDOBOUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[2-(4-oxoquinazolin-3-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164280398
• PubChem CID: 52905001

CALCULATED PROPERTIES

• Acid pKa: 14.350848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3492746
• LogD (pH = 7.4): 1.3514138
• Log P: 1.3514413
• Molar Refractivity: 105.2498 cm^3
• Polarizability: 38.701237 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds