3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 222584
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)N)CCOC
• Canonical SMILES: COCCn1c(nc2c(c1=O)cccc2)C(=O)N
• InChI: InChI=1S/C12H13N3O3/c1-18-7-6-15-11(10(13)16)14-9-5-3-2-4-8(9)12(15)17/h2-5H,6-7H2,1H3,(H2,13,16)
• InChIKey: LPNCMRZXVGHEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 3-(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide

Database IDs

• PubChem SID: 164278494
• PubChem CID: 39378266

CALCULATED PROPERTIES

• Acid pKa: 14.649779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1027914
• LogD (pH = 7.4): 0.1027926
• Log P: 0.10279259
• Molar Refractivity: 66.9472 cm^3
• Polarizability: 24.30688 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds