N-(3-methylbutyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide

• ChemBase ID: 222799
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CNC(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H22N4O3/c1-12(2)7-8-18-15(22)9-19-16(23)10-21-11-20-14-6-4-3-5-13(14)17(21)24/h3-6,11-12H,7-10H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: BPULWHVWUCGBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide
• IUPAC Traditional name: N-(3-methylbutyl)-2-[2-(4-oxoquinazolin-3-yl)acetamido]acetamide

Database IDs

• PubChem SID: 164278709
• PubChem CID: 45490483

CALCULATED PROPERTIES

• Acid pKa: 12.450927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3476319
• LogD (pH = 7.4): 0.34875172
• Log P: 0.3487695
• Molar Refractivity: 91.8253 cm^3
• Polarizability: 34.00899 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds