N-[2-(2-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 221003
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H17N3O3/c1-24-15-9-5-2-6-12(15)10-11-19-18(23)16-20-14-8-4-3-7-13(14)17(22)21-16/h2-9H,10-11H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: CAFNKYWPLMENLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164276913
• PubChem CID: 42507123

CALCULATED PROPERTIES

• Acid pKa: 7.795972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0032883
• LogD (pH = 7.4): 1.8779972
• Log P: 2.0052311
• Molar Refractivity: 91.7345 cm^3
• Polarizability: 33.833084 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds