N-[2-(4-hydroxyphenyl)ethyl]-3-(2-methoxyphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 222429
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: n1(c(=O)c2c(nc1)cc(C(=O)NCCc1ccc(cc1)O)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cnc2c(c1=O)ccc(c2)C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C24H21N3O4/c1-31-22-5-3-2-4-21(22)27-15-26-20-14-17(8-11-19(20)24(27)30)23(29)25-13-12-16-6-9-18(28)10-7-16/h2-11,14-15,28H,12-13H2,1H3,(H,25,29)
• InChIKey: CRINLFBNIMAJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-3-(2-methoxyphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-3-(2-methoxyphenyl)-4-oxoquinazoline-7-carboxamide

Database IDs

• PubChem SID: 164278339
• PubChem CID: 39378084

CALCULATED PROPERTIES

• Acid pKa: 9.504566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2325475
• LogD (pH = 7.4): 3.22921
• Log P: 3.2325904
• Molar Refractivity: 119.3605 cm^3
• Polarizability: 43.987892 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds