3-(3-methylbutyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 219930
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(=O)c2c(ncn1CCC(C)C)cc(C(=O)O)cc2
• Canonical SMILES: CC(CCn1cnc2c(c1=O)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C14H16N2O3/c1-9(2)5-6-16-8-15-12-7-10(14(18)19)3-4-11(12)13(16)17/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
• InChIKey: WKMHKLVKQNBBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbutyl)-4-oxoquinazoline-7-carboxylic acid

Database IDs

• PubChem SID: 164275840
• PubChem CID: 17571797

CALCULATED PROPERTIES

• Acid pKa: 3.5412738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24810365
• LogD (pH = 7.4): -1.1511753
• Log P: 2.0674195
• Molar Refractivity: 73.4745 cm^3
• Polarizability: 26.543774 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds