2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-ethyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 191114
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: n1(c(=O)c2c(nc1/C=C/c1cc3c(OCO3)cc1)cccc2)CC
• Canonical SMILES: CCn1c(/C=C/c2ccc3c(c2)OCO3)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H16N2O3/c1-2-21-18(20-15-6-4-3-5-14(15)19(21)22)10-8-13-7-9-16-17(11-13)24-12-23-16/h3-11H,2,12H2,1H3/b10-8+
• InChIKey: RTWYULICNPXYCV-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-ethyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-ethylquinazolin-4-one

Database IDs

• PubChem SID: 164247024
• PubChem CID: 6068833

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3345518
• LogD (pH = 7.4): 3.3365643
• Log P: 3.33659
• Molar Refractivity: 93.2183 cm^3
• Polarizability: 34.233032 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds