N-(1H-indol-4-yl)-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 225673
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(23-18-8-3-7-16-14(18)10-11-21-16)9-4-12-24-13-22-17-6-2-1-5-15(17)20(24)26/h1-3,5-8,10-11,13,21H,4,9,12H2,(H,23,25)
• InChIKey: CMWGEFGYCAKVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-4-(4-oxoquinazolin-3-yl)butanamide

Database IDs

• PubChem SID: 164281583
• PubChem CID: 71753452

CALCULATED PROPERTIES

• Acid pKa: 13.263159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4830804
• LogD (pH = 7.4): 2.4851124
• Log P: 2.485139
• Molar Refractivity: 102.6989 cm^3
• Polarizability: 38.341297 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds