3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-indol-6-yl)propanamide

• ChemBase ID: 222163
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H20N4O4/c1-28-18-10-15-17(11-19(18)29-2)23-12-25(21(15)27)8-6-20(26)24-14-4-3-13-5-7-22-16(13)9-14/h3-5,7,9-12,22H,6,8H2,1-2H3,(H,24,26)
• InChIKey: PMCIYYRWKDGXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-indol-6-yl)propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1H-indol-6-yl)propanamide

Database IDs

• PubChem SID: 164278073
• PubChem CID: 39377726

CALCULATED PROPERTIES

• Acid pKa: 13.748407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8801218
• LogD (pH = 7.4): 1.8811224
• Log P: 1.8811352
• Molar Refractivity: 110.8703 cm^3
• Polarizability: 41.5366 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds