N-(2-hydroxyethyl)-3-(2-methoxyphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 222223
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: n1(c(=O)c2c(nc1)cc(C(=O)NCCO)cc2)c1c(OC)cccc1
• Canonical SMILES: OCCNC(=O)c1ccc2c(c1)ncn(c2=O)c1ccccc1OC
• InChI: InChI=1S/C18H17N3O4/c1-25-16-5-3-2-4-15(16)21-11-20-14-10-12(17(23)19-8-9-22)6-7-13(14)18(21)24/h2-7,10-11,22H,8-9H2,1H3,(H,19,23)
• InChIKey: CKXIHGBHAMVGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(2-methoxyphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(2-methoxyphenyl)-4-oxoquinazoline-7-carboxamide

Database IDs

• PubChem SID: 164278133
• PubChem CID: 39377816

CALCULATED PROPERTIES

• Acid pKa: 13.785997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8329193
• LogD (pH = 7.4): 0.83291924
• Log P: 0.8329194
• Molar Refractivity: 94.3043 cm^3
• Polarizability: 34.441677 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds