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

• ChemBase ID: 224548
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-24-13-11-15-18(8-4-9-19(15)24)23-20(26)10-5-12-25-14-22-17-7-3-2-6-16(17)21(25)27/h2-4,6-9,11,13-14H,5,10,12H2,1H3,(H,23,26)
• InChIKey: SVLICRMCFGFCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280458
• PubChem CID: 52905077

CALCULATED PROPERTIES

• Acid pKa: 13.2600565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7067564
• LogD (pH = 7.4): 2.7087886
• Log P: 2.708815
• Molar Refractivity: 107.5956 cm^3
• Polarizability: 40.10304 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds