3-methyl-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide

• ChemBase ID: 224700
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCCn1c(C)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)10-15(20)17-8-9-19-12(3)18-14-7-5-4-6-13(14)16(19)21/h4-7,11H,8-10H2,1-3H3,(H,17,20)
• InChIKey: IJEHEMCPOXYCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide
• IUPAC Traditional name: 3-methyl-N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]butanamide

Database IDs

• PubChem SID: 164280610
• PubChem CID: 52905219

CALCULATED PROPERTIES

• Acid pKa: 15.416863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.447823
• LogD (pH = 7.4): 1.4510615
• Log P: 1.451103
• Molar Refractivity: 83.4567 cm^3
• Polarizability: 30.92486 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds