3-(2H-1,3-benzodioxol-5-yl)-6-[(2E)-but-2-en-1-yloxy]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 220769
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OC/C=C/C)c1cc2c(OCO2)cc1
• Canonical SMILES: C/C=C/COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O4/c1-3-4-9-24-15-6-7-17-16(11-15)20(23)22(13(2)21-17)14-5-8-18-19(10-14)26-12-25-18/h3-8,10-11H,9,12H2,1-2H3/b4-3+
• InChIKey: KLDBWBWVNKZGBD-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(2E)-but-2-en-1-yloxy]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(2E)-but-2-en-1-yloxy]-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164276679
• PubChem CID: 42506819

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2385218
• LogD (pH = 7.4): 3.238522
• Log P: 3.238522
• Molar Refractivity: 99.1305 cm^3
• Polarizability: 36.862675 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds