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

• ChemBase ID: 222971
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCCc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C18H17N3O3/c1-21-16(20-15-5-3-2-4-14(15)18(21)24)17(23)19-11-10-12-6-8-13(22)9-7-12/h2-9,22H,10-11H2,1H3,(H,19,23)
• InChIKey: YPVIKXYDKRWQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278881
• PubChem CID: 45490612

CALCULATED PROPERTIES

• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.504579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0829692
• LogD (pH = 7.4): 2.0796328
• Log P: 2.083013
• Molar Refractivity: 92.1489 cm^3
• Polarizability: 33.76222 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds