N-(1H-indol-4-yl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 225635
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H14N4O2/c23-17(21-16-7-3-6-14-12(16)8-9-19-14)10-22-11-20-15-5-2-1-4-13(15)18(22)24/h1-9,11,19H,10H2,(H,21,23)
• InChIKey: IITOPMQXXDJWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-2-(4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164281545
• PubChem CID: 71753416

CALCULATED PROPERTIES

• Acid pKa: 12.09017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9583249
• LogD (pH = 7.4): 1.9594419
• Log P: 1.959465
• Molar Refractivity: 93.2445 cm^3
• Polarizability: 34.65517 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds