N-(2-hydroxy-2-phenylethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 218903
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCC(c1ccccc1)O
• InChI: InChI=1S/C18H17N3O3/c22-16(13-6-2-1-3-7-13)10-19-17(23)11-21-12-20-15-9-5-4-8-14(15)18(21)24/h1-9,12,16,22H,10-11H2,(H,19,23)
• InChIKey: IYQULQWTPTVWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-2-(4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164274813
• PubChem CID: 16408843

CALCULATED PROPERTIES

• Acid pKa: 14.030735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93613535
• LogD (pH = 7.4): 0.93725836
• Log P: 0.9372728
• Molar Refractivity: 91.1747 cm^3
• Polarizability: 33.775146 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds