2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 221551
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O4/c1-29-19-9-16-18(10-20(19)30-2)25-13-26(22(16)28)12-21(27)23-8-7-14-11-24-17-6-4-3-5-15(14)17/h3-6,9-11,13,24H,7-8,12H2,1-2H3,(H,23,27)
• InChIKey: USWKZULMEDYZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164277461
• PubChem CID: 29147642

CALCULATED PROPERTIES

• Acid pKa: 14.802002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6391749
• LogD (pH = 7.4): 1.6396819
• Log P: 1.6396884
• Molar Refractivity: 113.9801 cm^3
• Polarizability: 43.386463 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds