N-(6-methylheptan-2-yl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 222030
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(NC(=O)CCn1cnc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)7-6-8-15(3)21-18(23)11-12-22-13-20-17-10-5-4-9-16(17)19(22)24/h4-5,9-10,13-15H,6-8,11-12H2,1-3H3,(H,21,23)
• InChIKey: FABUQMAVRIIJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylheptan-2-yl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-(6-methylheptan-2-yl)-3-(4-oxoquinazolin-3-yl)propanamide

Database IDs

• PubChem SID: 164277940
• PubChem CID: 42648947

CALCULATED PROPERTIES

• Acid pKa: 15.513072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9943733
• LogD (pH = 7.4): 2.9967475
• Log P: 2.9967778
• Molar Refractivity: 97.342 cm^3
• Polarizability: 36.444473 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds