3-(2-hydroxyethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221617
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(=O)n(cnc2c1cccc2)CCO
• Canonical SMILES: OCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2O2/c13-6-5-12-7-11-9-4-2-1-3-8(9)10(12)14/h1-4,7,13H,5-6H2
• InChIKey: OCFIUNGSKQZESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)quinazolin-4-one

Database IDs

• PubChem SID: 164277527
• PubChem CID: 12943120

CALCULATED PROPERTIES

• Acid pKa: 15.557526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25651783
• LogD (pH = 7.4): 0.25829315
• Log P: 0.25831586
• Molar Refractivity: 54.0884 cm^3
• Polarizability: 19.302507 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds