2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1-methyl-1H-indol-4-yl)acetamide

• ChemBase ID: 225550
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)Cn1c(C)nc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C20H18N4O3/c1-12-21-17-7-6-13(25)10-15(17)20(27)24(12)11-19(26)22-16-4-3-5-18-14(16)8-9-23(18)2/h3-10,25H,11H2,1-2H3,(H,22,26)
• InChIKey: QGVZVIQICSXTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1-methyl-1H-indol-4-yl)acetamide
• IUPAC Traditional name: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(1-methylindol-4-yl)acetamide

Database IDs

• PubChem SID: 164281460
• PubChem CID: 71753338

CALCULATED PROPERTIES

• Acid pKa: 8.65044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9220775
• LogD (pH = 7.4): 1.9046876
• Log P: 1.9282745
• Molar Refractivity: 104.6126 cm^3
• Polarizability: 38.861187 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds