2-(2H-1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 185787
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: N1C(=O)c2c(NC1c1cc3c(OCO3)cc1)cccc2
• Canonical SMILES: O=C1NC(Nc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12N2O3/c18-15-10-3-1-2-4-11(10)16-14(17-15)9-5-6-12-13(7-9)20-8-19-12/h1-7,14,16H,8H2,(H,17,18)
• InChIKey: OLCOKGUYNHCXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• PubChem SID: 164241697
• PubChem CID: 650393

CALCULATED PROPERTIES

• Acid pKa: 12.604803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6724
• LogD (pH = 7.4): 2.6723974
• Log P: 2.6724
• Molar Refractivity: 73.375 cm^3
• Polarizability: 27.480429 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds